# Workshop on Recent Developments in Electronic Structure Methods

## Index of Invited Talks and Posters (1989-2014)

### Purpose of this archive

To preserve the history of the Workshop on Electronic Structure Methods, the Materials Computation Center has collected and indexed available materials, both printed and electronic. An archive such as this offers a unique view of the scientific trends and people involved in this area of research since 1989.

To generate these entries, we performed optical-character recognition on scanned archives, where electronic archives were unavailable. Next steps are additional proofreading, cross-linking to enable search by different fields, and completing the archive.

### Contents

The archive contains each presenter's name, affiliation at the time of the workshop, title of their presentation, and hyperlinks to abstracts and talk slides (when available).

- Invited Speakers, sorted by year then last name
- Posters, sorted by year then last name
- Talks and posters, sorted by name

## Talks and posters, sorted by name

1351 records

Year | Name | Title of talk (T) or poster (P) | Slides |
---|---|---|---|

2013 | A., Juan (Santana Oak Ridge National Laboratory) | (T) | |

2004 | Abraham, Y | Optimization with Surrogates for Electronic-Structure Calculations (P) | |

2004 | Abraham, Y | A Method for Calculating Surface Electronic Structures Using Semi-Infinite Boundary Conditions (P) | |

2005 | Abraham, Yonas (Targacept, Inc) | DYNEVA: Electronic Eigenvalue descriptors derived from quantum molecular dynamics (P) | |

2006 | Abtew, Tesfaye (Ohio University) | Hydrogen diffusion and its consequences in light exposed a-Si:H (P) | |

2013 | Addagarla, Tejas (University of Massachusetts, Amherst) | FEAST real-time propagation scheme for TDDFT with study of CNT's plasmonic effects (P) | |

2013 | Addari, Danilo (CNR IOM Cagliari) | Coprecipitation of Cd(II) aqua-ion on calcite surface: a first principles study (P) | |

2014 | Agapito, Luis (University of North Texas) | Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional: ACBN0 (T) | |

2006 | Al-Saidi, Wissam (College of William and Marry) | Auxiliary field quantum Monte Carlo with localized basis sets - Applications to atoms and molecules using a Gaussian basis (T) | |

2011 | Alavi, Ali (Cambridge U) | Quantum Monte Carlo approach to the Full CI problem (T) | |

2013 | Alawode, Tunde (Massachusetts Institute of Technology) | (T) | |

1992 | Albers, R (LANL) | Perturbation Theory to 2nd Order in U around Mean-Field LDA: Band-Structure Results for Correlated d and f Electron Systems (T) | |

1998 | Albers, Robert C (Los Alamos National Lab) | Electronic Structure and Correlation Effects in Actinides (T) | |

2007 | Alfé, D (University College London) | Absolute rate of thermal desorption from first-principles simulation (T) | |

2000 | Alfonso, Dominic R. | Structure of MgO and CaO(100) Surfaces and their Interaction with Representative Metal Adsorbates (P) | |

2004 | Alford, J.A | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides (P) | |

2009 | Aliano, Antonio (Department of Chemistry, University of California, Davis; Polytechnical School, Turin, Italy) | Optical properties of nanostructures from novel density matrix based methods (P) | |

1997 | Allan, Douglas (Corning Incorporated) | Compaction of glass by 193nm laser exposure (P) | |

1989 | Allen, Douglas | Subspace diagonalization (T) | |

2008 | Allen, J.W. (University of Michigan) | Synergistic Opportunities for ARPES and Theory of Correlated Electron Solids (T) | |

2012 | Aminpour, M. (University of Central Florida) | Physisorption of Three Amine Terminated Molecules (TMBDA, BDA, TFBDA) on the Au(111) Surface: The role of van der Waals Interactions (P) | Slides |

2013 | Aminpour, Maral (University of Central Florida) | (T) | |

2009 | Analytis, James (Stanford University) | Fe-Based superconductors (T) | Slides |

2004 | Andersen, K.E | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters (P) | |

2005 | Anderson, James (McMaster University) | Fukui Functions in Dewar Molecules (P) | |

2009 | Andreussi, Oliviero (Massachusetts Institute of Technology Department of Material Science and Engineering) | Room temperature ionic liquids as electrolytes in lithium battery applications (P) | |

1998 | Antropov, Vladimir (Ames Laboratory) | Molecular Magnetism: Noncollinear Orderings and Spin Dynamics (P) | |

1993 | Arias, Thomas | Wavelets (T) | |

1998 | Arias, Tomás | Multiscale Monte Carlo Sampling for Total Energy Electronic Structure Calculations (T) | |

2004 | Armiento, R | Recent Developments of Subsystem Functionals (P) | |

2013 | Artrith, Nongnuch (Massachusetts Institute of Technology) | Density-Functional Theory Study of the Equilibrium Shape of Gold-Copper Nanoalloys (P) | |

1993 | Aryasetiawan, Ferdi (Max-Planck Inst., Stuttgart) | GW method for transition metals (T) | |

2008 | Aryasetiawan, Ferdi (Chiba University) | Constrained RPA calculations of the Hubbard U (T) | |

1997 | Ashcroft, Neil (Cornell) | Electronic Instabilities in Dense Hydrogen (T) | |

2006 | Asta, Mark (University of California-Davis) | Ab-initio alloy thermodynamics (T) | |

2009 | Asta, Mark (University of California, Davis) | Ab-Initio Molecular Dynamics Modeling of Molten Superalloys (T) | Slides |

2004 | Atlas, S.R | Ensemble Density Functional Theory for Multiscale Dynamical Potentials (P) | |

2013 | Atlas, Susan (University of New Mexico) | Deconstructing Densities (P) | |

1998 | Baer, Roy (U Cal Berkeley) | Linear Scaling Energy Renormalization Group Method: Electronic Structure of Large Systems with Small HOMO-LUMO Gaps (T) | |

2004 | Bagayoko, D | A Mathematical Solution to the Band Gap Catastrophe (P) | |

2013 | Baishya, Kopinjol (University of Illinois) | (T) | |

2005 | Bajdich, Michal (North Carolina State University) | Pfaffian wavefunctions with pairing orbitals for QMC (T) | |

2008 | Bajdich, Michal (North Carolina State University) | Slater determinant and pfa an expansions for wave functions in electronic structure QMC (P) | |

2006 | Baletto, Francesca | Structural effect induced by excess charges on ice systems (P) | |

2009 | Banerjee, S. (Department of Physics, University of California, Davis) | Tight-binding modeling and low-energy behavior of the semi-Dirac point (P) | |

2011 | Bansil, Arun (Northeastern U) | Electronic Structure and Modeling of Highly Resolved Spectroscopies in Topological Insulators and Other Complex Materials (T) | |

2005 | Baranger, Harold (Duke University) | Transport through Single Molecules: Resonant transmission, rectification, spin filtering, and tunneling magnetoresistance (T) | |

1997 | Barbiellini, Bernardo (Helsinki U Technology) | Optimization of Many-Body Functions by the Stochastic Gradient Approximation (T) | |

1990 | Barnett, Robert (Berkeley) | Quantum Monte Carlo calculation of transition dipole moments (T) | |

2012 | Baroni, S. (SISSA, Italy) | Ab Initio Colors (T) | Slides |

1989 | Baroni, Stefano | A novel technique for simulating the Hubard model (T) | |

1990 | Baroni, Stefano (SISSA) | Structure and thermo dynamics of semiconductor alloy from computational alchemy (T) | |

1993 | Baroni, Stefano (SISSA Trieste) | Auxiliary-Field Quantum Monte Carlo for Systems with Long-Range Repulsive Interactions (T) | |

2005 | Baroni, Stefano (SISSA) | Time-dependent density functional perturbation theory (T) | |

2013 | Baroni, Stefano (SISSA) | Simulating Electron Energy Loss Spectroscopy in Large Systems (P) | |

2008 | Barraza-Lopez, Salvador (Virginia Tech) | The interaction between a molecular magnet monolayer and a metallic surface (P) | |

2009 | Barraza-Lopez, Salvador (School of Physics, Georgia Tech) | Calculation of the contact resistance through graphene with realistic metal contacts (P) | |

2010 | Barraza-Lopez, Salvador (Georgia Tech University) | Effects of Metal Contacts on Electronic Transport through Two-Terminal Graphene Junctions (T) | |

2012 | Bartlett, R. J. (University of Florida) | Is There a Consistent Density Functional Theory? (T) | Slides |

1990 | Bartlett, Rob (Florida) | Some Challenges from quantum chemistry (T) | |

2000 | Bartlett, Rodney J (University of Florida) | Ab initio Density Functional Theory (T) | |

2004 | Baruah, T | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory (P) | |

2014 | Baruah, Tunna (University of Texas at El Paso) | DFT study on the charge transfer excited states of organic molecules (T) | |

1997 | Bauer, Rudi (Georgetown University) | Ab initio Lattice Dynamics of Metallic Elements within and beyond the Harmonic and Adiabatic Approximation (P) | |

2010 | Baumeister, Paul (Institut fuer Festkoerperforschung) | Large Scale DFT with PAW in Real-Space (P) | |

2010 | Bealing, Clive (King's College London) | Metadynamics (P) | |

2008 | Beaudet, Todd (UIUC) | Molecular hydrogen adsorbed on benzene: insights from a quantum Monte Carlo study (P) | |

2009 | Beaudet, Todd D. (Department of Physics, University of Illinois) | Quantum Monte Carlo study of molecular titanium dihydride (P) | |

1996 | Becke, Axel D (Queen's U) | Exact (Hartree-Fock) Exchange and Density Functional Theory (T) | |

2000 | Bellaiche, Laurent (University of Arkansas) | Finite Temperature Properties of Ferroelectric Alloys from First Principles (T) | |

1998 | Bellaiche and Padilla and Vanderbilt, Laurent and Jorge and David H (Rutgers University) | First-Principles Theory of Ferroelectric Perovskites (P) | |

2013 | Benedek, Nicole (The University of Texas at Austin) | (T) | |

2013 | Benedek, Nicole (University of Texas) | Exploring the Structure and Properties of Complex Oxides: New Ideas and Insights from Theory and Simulation (T) | Slides |

1996 | Benedict, Lorin (U Cal Berkeley) | Electronic Structure and Transport Properties of Carbon Nanotubes and Heterojunctions (T) | |

1998 | Benedict, Lorin X (NIST) | Iterative Computation of Optical Absorption Including the Electron-Hole Interaction (T) | |

2002 | Benedict, Lorin X. (Lawrence Livermore National Laboratory) | Electronic Excitations in Warm Condensed Matter (T) | |

2012 | Bennett, J. (Rutgers University) | The Discovery and Design of Multifunctional Materials: Integration of Database Searching and First Principles Calculations (T) | Slides |

2005 | Bennett, Joseph (University of Pennsylvania) | Opium Generated Pseudopotentials (P) | |

1997 | Bennetto, John (Rugtgers University) | A period-doubled structure for the $90^(circ)$ partial dislocation in silicon (P) | |

2010 | Berger, Robert (Molecular Foundry, Lawrence Berkeley National Laboratory) | First-principles band-gap engineering of SrTiO3 via biaxial strain (P) | |

2012 | Berlijn, T. (Brookhaven National Laboratory) | Effects of Disordered Substitutions and Vacancies In Fe Based Superconductors from First Principles (P) | |

2004 | Bernholc, J | Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? (P) | |

2013 | Bernholc, Jerry (NC State University) | (T) | |

1998 | Bernholz, Jerzy (North Carolina State U) | Growth, Closure, and Breakage Mechanisms of Nanotubes (T) | |

2004 | Bernstein, N | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory (P) | |

2000 | Bertsch, George (University of Washington) | Real-Time Implementation of TDDFT (T) | |

2004 | Bester, G | Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots (P) | |

2004 | Biermann, S | Electronic Correlations in the Multi-Orbital System BaVS2 (P) | |

2009 | Biermann, Silke (Ecole Polytechnique Paris) | Developments in LDA+DMFT (T) | |

1996 | Binggeli, Nadia (U Cal Berkeley) | Ban Structure Engineering at Metal-Semiconductor Interfaces (T) | |

2012 | Birol, T. (Cornell University) | Structural and Electronic Trends in Rutile Compounds (P) | |

2013 | Birol, Turan (Cornell University) | (T) | |

2001 | Blöchl, Peter E (Uni. Clausthal) | A New Two-Thermostat Formulation of Ab-Initio Molecular Dynamics (T) | |

1995 | Blasé, Xavier (University of California at Berkeley) | A Mixed-Space Formalism for Dielectric Response Calculations (T) | |

1993 | Blochl, Peter (IBM Zurich) | PAW: an all-electron method for first-principles molecular dynamics (T) | |

2000 | Bocquet, Marie-Laure | Resoulution of the Surface Structure of an Oxide Film on AG(111) from the Interplay between Measured and Calculated STM Images (P) | |

1993 | Boghosian, Bruce (Thinking Machines) | Quantum Monte Carlo for Fermions: Algorithms, Scaling Parallelization and Implementation (T) | |

1995 | Boisvert, Ronald (National Institute of Standards and Technology) | Sources and Development of Mathematical Software (T) | |

2006 | Bonini, N | Anharmonic effects in graphene, graphite and carbon nanotubes: thermal expansion and phonon lifetimes (P) | |

2005 | Bonini, Nicola | Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111) (P) | |

2005 | Bonini, Nicola | Structural, vibrational and thermodynamical properties of carbon allotropes from first-principles: form graphite to nanotubes (P) | |

2009 | Bonini, Nicola (Massachusetts Institute of Technology) | Low thermal conductivity materials from first principles (P) | |

1995 | Boninsegni, Massimo (University of Illinois) | Fixed-Node Quantum Monte Carlo calculations for frustrated antiferromagnets (T) | |

2014 | Booth, George (University of Cambridge) | Wavefunction expansions in the solid state: New approaches to reach the thermodynamic limit (T) | |

2014 | Botana, Antia (Universidade de Santiago de Compostela,) | Electronic structure of CrN: from macro to nano. (T) | |

1997 | Boustani, l hsan (Universitaet Wuppertal) | New Structure Formations of Boron Compounds (P) | |

2012 | Bowler, D. (University College London, UK) | Recent Developments in the Linear Scaling DFT code CONQUEST: Constrained DFT, TDDFT, and Basis Sets (T) | Slides |

1998 | Bowler, David (Keele University) | Recent Developments in Order N Density Functional Calculations (P) | |

1999 | Bowler, David (University College-London) | Density Matrices in O(N) Density Functional Theory (T) | |

2004 | Brand, S | Non-Local Treatment of Correlation in Density Functional Theory (P) | |

1995 | Briggs, Emil (North Carolina State University, Raleigh) | Electronic Structure Calculations on a Real Space Mesh with Multigrid Acceleration (T) | |

2013 | Briggs, Emil (North Carolina State University) | Electronic Structure Calculations on Thousands of CPUs and GPUs (T) | Slides |

2013 | Briggs, Emil (North Carolina State University) | (T) | |

1992 | Brommer, K. D (Analytyx) | Massively Parallel ab initio Total Energy Calculations on the Connection Machine (T) | |

2004 | Brooks, B.R | A Super-Linear Minimization Scheme for the Nudged Elastic Band Method (P) | |

2004 | Browning, N.D | Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces (P) | |

2004 | Browning, N.D | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox (P) | |

2013 | Buongiorno, Marco (Nardelli University of North Texas) | (T) | |

2004 | Burke, K | Electron-Ion Scattering from Time-Dependent Density Functional Theory (P) | |

2004 | Burke, K | Nearly Degenerate Excitations in Density Functional Theory (P) | |

2004 | Burke, K | Density Functional Theory, Adiabatic Connection, and Excited States (P) | |

2004 | Burke, K. | Correlation Energies in the High Density Limit (P) | |

1995 | Burke, Kieron (Tulane University) | Ab-initio electronic structure: The case forgradient corrections (T) | |

1997 | Burke, Kieron (Rutgers-Camden) | An exchange-correlation energy density for testing density functionals (P) | |

1998 | Burke, Kieron (Rutgers University-Camden) | Some Recent Developments in Density Functional Theory (P) | |

2001 | Burke, Kieron (Rutgers University) | What is Time-Dependent Density Functional Theory ? (T) | |

2014 | Burke, Kieron (UC Irvine, Chemistry & Physics) | Can machines beat humans at electronic structure? (T) | Slides |

1996 | Butler, William (Oak Ridge Natl. Lab) | First Principles Calculations of Electronic Transport in Layered Systems (T) | |

2010 | Bytautas, Laimutis (Rice University) | New ab initio approaches for accurate description of the bond breaking processes (P) | |

1998 | Côtó, Michel (U Cal Berkeley) | Properties of C36: From Molecule to Solid (T) | |

2014 | Calzolari, Arrigo (Consiglio Nazionale delle Ricerche) | Novel strategies for the evaluation of the electron and thermal transport in nanostructures (T) | |

2004 | Cancio, A | Laplacian-Based Model of the Adiabatic Exchange-Correlation Energy Density in Si Crystal and Atom (P) | |

2012 | Cancio, A. (Ball State University) | Laplacian-Based Models for the Exchange Energy (P) | Slides |

1997 | Cancio, Antonio (University of California, Davis) | Quantum Monte Carlo Study of the Correlation Hole in Second-row Atoms (P) | |

1998 | Cancio, Antonio (Georgia Institute of Technology) | Study of the System Averaged Coulomb Hole in Second Row Atoms (P) | |

2000 | Cancio, Antonio | A Localized Orbital Approach to the Correlation (P) | |

2003 | Cancio, Antonio | The Exchange-Correlation Energy Density in Silicon: Exploring the Role of the Density Laplacian in Density Functional Theory (T) | |

2005 | Cancio, Antonio (Ball State University) | Empirical Laplacian-based model of the adiabatic exchange-correlation energy density in Si (P) | |

2006 | Cancio, Antonio (Ball State University) | Developing an empirical Laplacian-based model for the exchange-correlation energy (P) | |

2013 | Cancio, Antonio (Ball State University) | (T) | |

2009 | Cancio, Antonio C. (Ball State University) | Density functional theories using the laplacian of the density: Developing a practical humerical meta-GGA (P) | |

2012 | Canepa, P. (Wake Forest University) | Sequestration and Diffusion of Small Non-Polar Molecules in MOF Materials (T) | Slides |

2002 | Canning, Andrew (LBNL) | Large scale electronic structure calculations: algorithms and methodology developments (T) | |

2004 | Car, R | Longitudal Polarizability of Long Polymeric Chains: Quasi-One-Dimensional Electrostatics as the Origin of Slow Convergence (P) | |

2004 | Car, R | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways (P) | |

2004 | Car, R | Pseudopotential and Plane-Wave Base TPSS Meta-GGA, and Application to the Melting of Silicon (P) | |

1989 | Car, Roberto | Dynamics of disorded materials (T) | |

2013 | Car, Roberto (Princeton University) | Correlated Electron Calculations with Hartree-Fock Scaling (T) | Slides |

2001 | Carloni, Paolo (SISSA/ISAS) | Water in Proteins: a Car-Parrinello Investigation (T) | |

2014 | Carrete, Jesus (Natalio Mingo CEA-Grenoble) | Ab-initio lattice thermal conductivity calculations for large libraries of compounds: challenges and strategies (T) | Slides |

2004 | Carrier, P | A Calculated Spin-Orbit Splitting of All Diamond-Like and Zinc-Blende Semiconductors: Effects of p1/2 Local Orbitals and Chemical Trends (P) | |

2005 | Carter, Emily (University of Princeton) | Reduced Scaling Electronic Structure Methods for Molecules and Materials (T) | |

2005 | Casula, Michele (SISSA) | Lattice regularized diffusion Monte Carlo (P) | |

2005 | Casula, Michele (SISSA) | Lattice regularized diffusion Monte Carlo (T) | |

2013 | Casula, Michele (Universite Pierre et Marie Curie and CNRS) | First-principles calculations of the improper s-wave symmetry for the electronic pairing in iron-based superconductors (P) | |

2013 | Casula, Michele (Universite Pierre et Marie Curie , France) | First-principles calculations of the improper s-wave symmetry for the electronic pairing in iron-based superconductors (T) | Slides |

2001 | Cava, R. J (Princeton University) | A Chemical View of the new Superconductors MgB2 and MgCNi3 and a Question for Theorists about Electronic Structure (T) | |

2004 | Cave, R.J | Nearly Degenerate Excitations in Density Functional Theory (P) | |

2004 | Ceder, G | Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure (P) | |

2002 | Ceder, Gerbrand | Density Functional Theory on Lithium-Transition-Metal Oxides for Electrochemical Systems: Some interesting results and failures (T) | |

2007 | Ceder, Gerbrand | Infusing 'experience' into first principle methods: The prediction of crystal structure (T) | |

2004 | Ceperley, D.M | A New Estimator for Nuclear Forces in Quantum Monte Carlo (P) | |

2004 | Ceperley, D.M | PIMC for Heavy Atoms with Pseudo-Hamiltonians (P) | |

1989 | Ceperley, David | Pseudo-hamiltonians (T) | |

1990 | Ceperley, David (Illinois) | Calculation of excitation energies with quantum Monte Carlo (T) | |

2001 | Ceperley, David (UIUC) | Methods for Coupled Electronic-Ionic Monte Carlo (T) | |

2013 | Ceperley, David (University of Illinois Urbana-Champaign) | (T) | |

2008 | Ceresoli, Davide (SISSA) | Ab-initio pseudopotential theory of the orbital magnetization (T) | Slides |

1990 | Chacham, Helio (Berkeley) | Insulator-metal transition in solid Xenon and Hydrogen (T) | |

2014 | Chakraborty, Ari (Syracuse University) | Investigation of electron-hole interaction in nanoparticles using explicitly correlated wave function based methods (T) | |

1999 | Challacombe, Matt (Los Alamos National Lab) | New Methods for Linear Scaling SCF Theory (T) | |

1990 | Chan, C. T (Ames Lab) | olecular dynamics with tight-binding Hamiltonians (T) | |

2002 | Chan, Che-Ting (Hong Kong University of Science and Technology) | The effect of electric field and surface charging on surface properties (T) | |

1989 | Chan, Chiting | Tight Binding MD simulations (T) | |

2012 | Chan, G. (Princeton University) | Density Matrix Entanglement Embedding for Strongly Correlated Electronic Structure (T) | Slides |

2009 | Chan, J.A. (National Renewable Energy Laboratory) | Cancellation of non-lineraity for energy vs. occupation producers polarons and diminishes ferromagnetic interactions in Zn-VI:Vzn (P) | |

2009 | Chan, J.A. (National Renewable Energy Laboratory) | Electronic correlation impedes ferromagnetism via cation vacancies in Zn-chalcogenides (P) | |

2008 | Chan, Tzu-Liang (Institute for Computational Engineering and Sciences) | Efficient algorithms for the electronic structure of nanocrystals (T) | Slides |

2000 | Chang, Eric (University of California at Berkeley) | Optical Spectrum and Excitons of Alpha Quartz (T) | |

2002 | Chang, Kee Joo (Korea Advanced Institute of Science and Technology) | Quantized conductance in Na atomic wires and magnetic ordering in heterostructured C/BN nanotubes (T) | |

2013 | Changlani, Hitesh (University of Illinois at Urbana Champaign) | Semistochastic Quantum Monte Carlo with the use of spatial and time reversal symmetries (P) | |

1998 | Charlier, Jean-Christopher (U Catholique de Louvain) | Microscopic Growth Mechanism for Carbon Nanotubes (T) | |

2012 | Cheiwchanchamnangij, T. (Case Western Reserve University) | Quasiparticle Band Structure Calculations of Monolayer, Bilayer, and Bulk MoS2 (P) | Slides |

1992 | Chelikowsky, J (U. Minn) | Order-disorder transformations and elastic anomalies in silica (T) | |

2005 | Chelikowsky, Jim (University of Texas at Austin) | Magnetic Doping of Quantum Dots (T) | |

2010 | Chelikowsky, Jim (University of Texas at Austin) | Pseudopotential calculations 25 years after Kleinman-Bylander (T) | |

2008 | Chen, Hanghui (Yale University) | A First Principle Study of LaAIO3/SrTiO3 Heteointerfaces (P) | |

2010 | Chen, Hanghui (Yale University) | Intermixtures at LaAlO3/SrTiO3 interfaces (P) | |

1998 | Chen, Melvin (Harvard University) | Density Functional Studies of the Chemistry and Electronic Structure of the Molybdenum Trioxide (010) Surface (P) | |

2013 | Chen, Xin (Oak Ridge National Laboratory) | High magnetocrystalline anisotropy in oxides with near cubic local environments (P) | |

2008 | Chen, Yun-Wen (University of Florida) | First-pinciples study of -quartz (0001) surface and its interaction with water layers (P) | |

2012 | Chen, Z. (University of Massachusetts at Amherst) | Spectral Propagation Schemes for TDDFT Calculations with Applications to Molecules and CNT's (P) | Slides |

1998 | Cheng, Hai-Ping (University of Florida) | Microsolvation and Proton Transfer in Water Clusters (P) | |

2009 | Cheng, Hai-Ping (Quantum theory project, University of Florida) | Comparative study of metal clusters by quantum Monte Carlo method (P) | |

2004 | Cherno, D.F | Finding Occupancies Through Direct Minimization of the Free Energy in Density-Functional Calculations (P) | |

2004 | Chiesa, S | A New Estimator for Nuclear Forces in Quantum Monte Carlo (P) | |

2005 | Chiesa, Simone (University of Illinois) | Correcting finite size errors in QMC (T) | |

2013 | Chiesa, Simone (College of William & Mary) | (T) | |

1998 | Cho, Kyeongjae (Stanford) | Dynamical Processes on Silicon Surfaces (T) | |

2002 | Choi, Hyoung Joon (UC Berkeley/LBNL) | Superconductivity of MgB2 from First Principles (T) | |

2005 | Choi, Hyoung Joon (Korea Institute for Advanced Study) | Structures and electronic structures of K3C60 monolayers (P) | |

2009 | Choi, Woon Ih (National Renewable Energy Laboratory) | Divacancy-Nitrogen-Assisted Transition Metal Dispersion and Hydrogen Adsorption in Defective Graphenes: A First-Principles Study (P) | |

2004 | Chou, M-Y | Laplacian-Based Model of the Adiabatic Exchange-Correlation Energy Density in Si Crystal and Atom (P) | |

2004 | Chou, M.-Y | First-Principles Study of Semiconductor Nanowires: Electronic and Optical Properties (P) | |

2004 | Chou, M.Y | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides (P) | |

2004 | Chou, M.Y | Lattice Vibrations of Silicon Nanowire [110] (P) | |

1995 | Chou, Mei-Yin (Georgia Institute Of Technology) | Finding transferable tight-binding total energy models for semiconductors (T) | |

2003 | Chou, Mei-Yin | Quantum Size Effects on the Stability and Growth of Metal Thin Films (T) | |

2006 | Chou, Mei-Yin (Georgia Institute of Technology) | Excitonic effects and optical properties of Si nanowires (T) | |

2009 | Chou, Mei-Yin (School of Physics, Georgia Tech) | Calculation of the contact resistance through graphene with realistic metal contacts (P) | |

2013 | Chou, Mei-Yin (Academia Sinica) | (T) | |

1989 | Christiansen, Phillip | Effective Potential QMC (T) | |

2004 | Chu, J-W | A Super-Linear Minimization Scheme for the Nudged Elastic Band Method (P) | |

2012 | Clark, B. (Princeton University) | Approaching Strongly Correlated Systems using Partial Node FCIQMC (T) | Slides |

2005 | Clark, Bryan (University of Illinois at Urbana-Champaign) | Calculation of off-diagonal long range order in Bulk 4He (P) | |

2013 | Clark, Bryan (Station Q, Microsoft Research) | (T) | |

2004 | Clark, S.J | Implementation of a Density Functional Perturbation Theory Algorithm within a Plane Wave Ab Initio Code (P) | |

2004 | Clark, S.J | Non-Local Treatment of Correlation in Density Functional Theory (P) | |

2011 | Clune, Tom (NASA) | Managing Complex Scientific Applications: A Climate Modeling Perspective (T) | |

1998 | Cociorva, Daniel (Ohio State University) | Quasiparticle Calculation of Band Offsets of AlN-GaN (P) | |

1997 | Cockayne, Eric (Yale University) | (P) | |

1998 | Cockayne, Eric (Yale University) | Toward First-Principles Models for Ferroelectricity and Piezoelectricity in Solid Solutions (P) | |

2004 | Cococcioni, M | Liquid Water, Solvated Ions, and Electron-Transfer Reorganization Energies from First-Principles Molecular Dynamics (P) | |

2004 | Cococcioni, M | Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure (P) | |

2005 | Cococcioni, Matteo | Nanoparticles under pressure (T) | |

2009 | Cococcioni, Matteo (University of Minnesota) | Extended LDA+U functional for covalent systems (T) | Slides |

2008 | Coh, Sinisa (Rutgers University) | Is electric polarization well-defined in a Chern insulatoR? (P) | |

2010 | Coh, Sinisa (Rutgers University) | Calculation of the Chern-Simons orbital magnetoelectric coupling (P) | |

2001 | Cohen, Marvin L (UC Berkeley) | Almost Ab Initio Calculations for Superconductors (T) | |

2002 | Cohen, Marvin L. (UC Berkeley/LBNL) | Historical and Personal View of Electronic Structure Theory (T) | |

2008 | Cohen, Morrel (Rutgers and Princeton) | Partition Theory; Further Developments (T) | |

2004 | Cohen, Morrel H (Rutgers University) | Interpreting the Kohn-Sham Spectrum (T) | |

2007 | Cohen, R.E (Carnegie Institution) | Quantum Monte Carlo Simulations of high pressure phase transitions in SiO2 (T) | |

2009 | Cohen, R.E. (Carnegie Institution of Washington) | High-temperature high-pressure properties of silica from quantum Monte Carlo (P) | |

1997 | Coker, David (Boston U) | Electronically Nonadiabatic Excited State Dynamics of Molecules in the Condensed Phase (T) | |

2009 | Coleman, Neal (Ball State University) | Density functional theories using the laplacian of the density: Developing a practical humerical meta-GGA (P) | |

2000 | Colletti, Leonardo | "Testing Hund's rule in quantum dots through Diffusion Monte Carlo calculations (P) | |

2005 | Conley, Kevin (Wake Forest University) | A Four-Component Relativistic PAW Method (P) | |

2008 | Cooper, Valentino (Rutgers University) | Applications of the van der Waals density functional to DNA and metal organic framework materials (T) | Slides |

2013 | Cooper, Valentino (Oak Ridge National Laboratory) | Orbital engineering of carrier mobilities and densities at oxide interfaces (P) | |

2009 | Cox, Daniel (University of California, Davis) | Electronic structure and properties of biomaterials (T) | Slides |

2004 | Crawford, T. Daniel (Virginia Tech) | Local Correlation in Molecular Response Properties (T) | |

2002 | Crespi, Vincent (Penn State University) | Designing new semiconductor alloys from novel CVD precursors: Direct bandgap semiconductors that lattice match silicon (T) | |

1998 | Csanyi, Gabor (Massachusetts Institute of Technology) | Separability Approximations for Correlation in the Electron Gas (P) | |

2000 | Csanyi, Gabor | Recent Advances in Tensor-Product Representation of Correlation in the Electron Gas (P) | |

2004 | Csonka, G.I | Energies of Organic Molecules and Atoms in Density Functional Theory (P) | |

2013 | Curtarolo, Stefano (Duke University) | The Quest for Descriptors in High-Throughput Searches: Thermoelectrics and Topological Insulators (T) | Slides |

2013 | Curtarolo, Stefano (Duke University) | (T) | |

2004 | D'Avezac, M | First-Principles NMR in Metallic Systems: All-Electron Magnetic Response for the Chemical and Knight Shifts from Pseudopotential Calculations (P) | |

2005 | Dabo, Ismaila | Vibrational Recognition of CO adsorption sites on transition metal surfaces (P) | |

2009 | Dai, Xi (Institute of Physics Chinese Academy of Sciences) | LDA+Gutzwiller method and its application to iron pnictides (T) | Slides |

1998 | Daniels, Andrew (Rice University) | A Performance Comparison of Pseudodiagonalization> Conjugate Gradient Density Matrix Search> and Chebyshev Approximation Methods as Replacements for Diagonalization in Semiempirical Calculations with Thousands of Atoms (P) | |

2004 | Das, D | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver (P) | |

2012 | Das, H. (Cornell University) | First Principles Investigation of Structural and Electronic Properties of Hexagonal Rare-Earth Ferrites, RFeO3 (R=Lu-Tm) (P) | Slides |

2004 | Davenport, J | Theoretical Study of Magnetic Orbital and Lattice Structure of MnF2 (P) | |

2003 | de Gironcoli, Stefano | LDA+U Calculation of Iron-Containing Minerals (T) | |

1996 | Deavan, David M (Iowa State U) | Geometry Optimization Using a Genetic Algorithm (T) | |

2006 | Dederichs, Peter (Forschungszentrum Juelich) | Exchange interactions in dilute magnetic semiconductors (T) | |

1998 | Deisz, John (Black Hills State University) | Single-Particle Excitations in a Two-Dimensional Superconductor (P) | |

2005 | Delaney, Kris (University of Illinois at Urbana-Champaign) | Coupled Electron-Ion Monte Carlo Study of Hydrogen (P) | |

2010 | Deslippe, Jack (University of California at Berkeley) | Pushing the limits of the GW-BSE methodology for complex materials, molecules and nano-systems (T) | |

1999 | Di Ventra, Massimiliano (Vanderbilt University) | Transport Calculations in Nanostructures Froin First-Principles (T) | |

2005 | Diéguez, Oswaldo (Rutgers University) | First-principles simulations at constant electric polarization (P) | |

2006 | Dieguez, Oswaldo (Rutgers University) | Mapping of energy versus polarization in ferroelectric materials (T) | |

2004 | Dion, M | Van der Waals Forces in Density Functional Theory (P) | |

2005 | Dion, Maxime (Rutgers University) | Scaling in time dependent current density functional theory (P) | |

2004 | Disko, M.M | Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces (P) | |

2013 | Dixit, Hemant (Oak Ridge National Laboratory) | ZnAl2O4 spinel: electronic structure and formation energy of native defects (P) | |

1997 | Dobson, John (Griffith U) | Prospects for a Van der Waals Density Functional (T) | |

2013 | Dogan, Mehmet (Yale University) | Ab initio study of the BaTiO3/Ge interface (P) | |

2004 | Doltsinis, Nikos L (Ruhr-Universitaet Bochum) | Nonadiabatic Ab-initio Molecular Dynamics for High-dimensional Systems (T) | |

2009 | Donadio, Davide (Department of Chemistry, University of California, Davis) | Infrared and Raman spectra of water and simple solvated ions from ab-initio molecular dynamics (P) | |

2009 | Donadio, Davide (Department of Chemistry, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations (P) | |

2009 | Donadio, Davide (Department of Chemistry, University of California, Davis) | Thermal transport at the nanoscale (P) | |

2009 | Donadio, Davide (Department of Chemistry, University of California, Davis) | New algorithms and implementations for large-scale first-principles molecular dynamics (P) | |

2013 | DONG, Rui (North Carolina State University) | (T) | |

1993 | Drabold, David (Illinois) | Statistical Approach to Linear System Size Scaling for the Electronic Structure Problem (T) | |

2013 | Dreyer, Cyrus (University of California, Santa Barbara) | Absolute surface energies of polar and non-polar planes in GaN (P) | |

2008 | Driver, K.P (The Ohio State University) | Quantum Monte Carlo Study of the Elastic Instability of Stishovite Under Pressure (P) | |

2009 | Driver, K.P. (Ohio State University) | High-temperature high-pressure properties of silica from quantum Monte Carlo (P) | |

2005 | Driver, Kevin (The Ohio State University) | Diffusion Monte Carlo Study of Single-, Di- and Tri-Interstitials in Silicon (P) | |

2006 | Driver, Kevin (The Ohio State University) | Quantum Mechanical Predictions of Defect Properties for Realistic Device Simulations (P) | |

2004 | Du, Y | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects (P) | |

2005 | Du, Yaojun (The Ohio State University) | From point defects to the extended structure in Si (P) | |

2006 | Du, Yaojun (Wake Forest University) | Li-ion diffusion mechanisms in y-Li3PO4 electrolytes (P) | |

2009 | Du, Yaojun (Department of Physics, Wake Forest University) | Simulations of Li-ion migration in LiPON electrolytes (P) | |

2009 | Duchemin, Ivan (Department of Applied Science, University of California, Davis) | New algorithms and implementations for large-scale first-principles molecular dynamics (P) | |

1998 | Dunning, Rodney (Wake Forest University) | Structure of the f-center in CaF2 (P) | |

2000 | Dunning, Rodney | PAW Study of the F-center in LiF (P) | |

2013 | Dvorak, Marc (Colorado School of Mines) | The role of long-range order and local sublattice symmetry breaking in defected graphene (P) | |

2004 | Ederer, C | First-Principles Prediction of Magnetoelectric Switching in BiFeO2 (P) | |

1996 | Engel, Gerhard (Naval Research Lab) | Towards a Density Functional for Band Structures and Total Energies (T) | |

2000 | Engeness, Torkel D. | High Performance, High precision Multiresolution Calculation of Core-Level Shifts (P) | |

2006 | Epstein, Art (The Ohio State University) | Conducting polymers (T) | |

2009 | Eriksson, O. (Department of Physics, Uppsala University) | Strong Anharmonicity Drives the W(001) Surface Phase Transition (P) | |

2009 | Eriksson, Olle (Department of Physics, Uppsala University) | The Self Consistent Ab Initio Lattice Dynamical method (P) | |

1998 | Ernzerhof, Matthias (Rice University) | Generalized Gradient Approximation to the Angle- and System-Averaged Exchange Hole (P) | |

2014 | Errea, Ion (Universit_e Pierre et Marie Curie (UPMC), CNRS, IMPMC) | Anharmonic effects in superconductors, metallic hydrides, and layered materials from the stochastic self-consistent harmonic approximation (T) | Slides |

2005 | Erwin, Steve (Naval Research Laboratory) | Tailoring ferromagnetic semiconductors (T) | |

2004 | Esler, K.P | PIMC for Heavy Atoms with Pseudo-Hamiltonians (P) | |

2011 | Esler, Ken (Stone Ridge Technology) | Quantum Monte Carlo Simulations of Real Materials on GPU Clusters (T) | |

2005 | Esler, Kenneth (University of Illinois at Urbana-Champaign) | PIMC for Heavy Atoms with Pseudo-Hamiltonians (P) | |

2000 | Fahy, Stephen (University College, Cork) | Optimal Single-Particle Orbitals from Energy Fluctuations in Correlated Wavefunctions (T) | |

1989 | Fahy, Steven | Variational QMC for solids (T) | |

2011 | Fang, Zhong (Institute of Physics CAS) | LDA+Gutzwiller method for correlated electron systems (T) | |

1993 | Farid, Behnam (Cambridge University) | Dynamical many-body effects in solids (T) | |

2004 | Fattebert, J-L | Optical Properties of Silicon Nanoparticles in the Presence of Water (P) | |

2000 | Fattebert, Jean-Juc | Dft Localized Grid-Based Orbitals on Parallel Supercomputers (P) | |

1998 | Fattebert, Jean-Luc (North Carolina State University) | Finite Difference Schemes and Block Rayleigh Quotient Iteration for Electronic Structure Calculations on Composite Grids (P) | |

1999 | Fattenbert, Jean-Luc (North Carolina State University) | Non-orthogonal Localized Orbitals for Lal-ge-scale Density-functional Calculations with Muligrid Acceleration (T) | |

2012 | Fellinger, M. (The Ohio State University) | Ab Inito-Based Interatomic Potentials for Body-Centered Cubic Refractory Metals (P) | |

2008 | Fellinger, Michael (The Ohio State University) | Development of an embedded atom method potential for vanadium (P) | |

2010 | Fennie, Craig (Cornell University) | Magnetoelectric coupling and switching in layered perovskites (T) | |

1989 | Fernando, Gayanath | MD for Metals (T) | |

1998 | Filippetti, Alessio (University of California at Davis) | Orbital Ordering at the Neél Transition on CrN (P) | |

2012 | Filippi, C. (University of Twente, The Netherlands) | Size-Extensive Wave Functions for Quantum Monte Carlo: A Linear Scaling Generalized Valence Bond Approach (T) | Slides |

1997 | Filippi, Claudia (UIUC) | (P) | |

1997 | Filippi, Claudia (UIUC) | Excitation Energies from Density Functional Perturbation Theory (T) | |

2000 | Filippi, Claudia (University College, Cork) | Computation of Forces in Quantum Monte Carlo (T) | |

2004 | Filippi, Claudia (University of Leiden) | Ground and Excited-state QMC Energies: The Importance of Wave Function Optimization (T) | |

2009 | Fong, C.Y. (Department of Physics, University of California, Davis) | Origin of large moments in MnxSi1-x at small x (P) | |

2000 | Fontaine, Michèle | Phase Behavior of Polymer-Supercritical Fluid Mixtures (P) | |

2001 | Foulkes, M (Imperial College/Cornell) | Exchange and Correlation in the Strongly Inhomogeneous Electron Gas (T) | |

2013 | Foyevtsova, Kateryna (Oak Ridge National Laboratory) | (T) | |

2013 | Foyevtsova, Kateryna (Oak Ridge National Laboratory) | (T) | |

1992 | Frick, M (Groningen) | A Stochastic Diagonalization Technique to Compute Ground State Properties of Many-Particle Quantum Systems (T) | |

2004 | Frisch, M.J | Time-Dependent Density Functional Theory for Studying the Energies and Lifetimes of Excited Adsorbate States on Metal Surfaces (P) | |

1998 | Fu, Liang (Catholic University of America) | Hartree-Fock Studies of Surface Properties of Barium Titanate (P) | |

2014 | Fu, Liang (Massachusetts Institute of Technology) | Topological Crystalline Insulators (T) | |

2001 | Fuchs, Martin (Louvain) | Exchange-correlation functionals for chemical accuracy and van der Waals interactions: Implementation of the adiabatic-connection fluctuation-dissipation theorem and application to H2 and Be2 (T) | |

2012 | Görling, A. (University of Erlangen-Nuremberg, Germany) | The Adiabatic-Connection Dissipation-Fluctuation Theorem as Route to a New Generation of Density-Functional Methods (T) | Slides |

1998 | Görling, Andreas (Technische U München) | A Kohn-Sham Method for Solids with Exact Exchange Potential and Energy (T) | |

2005 | Güçlü, A (Cornell University) | Quantum Monte Carlo study of composite fermions in quantum dots (P) | |

2006 | Güçlü, A (Cornell University) | Electron Localization in Strongly Correlated Quanrum Dots (P) | |

2007 | Güçlü, A.D (Duke U) | Strong localization in circular quantum dots (T) | |

2004 | Güuclü, A.D | Quantum Monte Carlo Study of Planar Quantum Dots in Magnetic Fields (P) | |

2004 | Galli, G | Optical Properties of Silicon Nanoparticles in the Presence of Water (P) | |

1989 | Galli, Giulia | Efficient Total Energy Minimizations for Linear Clusters:Applications to Hg Dimers (T) | |

2000 | Galli, Giulia (Lawrence Livermore National Laboratory) | First Principles Molecular Dynamics Simulations: Successes and Open Problems (T) | |

2004 | Galli, Giulia (Lawrence Livermore National Laboratory) | First Principles Simulations of Water and Simple Aqueous Solutions (T) | |

2009 | Galli, Giulia (Department of Chemistry, University of California, Davis) | Infrared and Raman spectra of water and simple solvated ions from ab-initio molecular dynamics (P) | |

2009 | Galli, Giulia (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods (P) | |

2009 | Galli, Giulia (Department of Chemistry, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations (P) | |

2009 | Galli, Giulia (Department of Chemistry, University of California, Davis) | The nature and strength of inter-layer bonding in graphite (P) | |

2009 | Galli, Giulia (Department of Chemistry, University of California, Davis) | van der Waals interactions in weakly-bonded molecular systems from first principles: An adiabatic-connection fluctuation-dissipation theorem approach (P) | |

2009 | Galli, Giulia (Department of Chemistry, University of California, Davis) | Thermal transport at the nanoscale (P) | |

2009 | Galli, Giulia (Department of Chemistry, University of California, Davis) | New algorithms and implementations for large-scale first-principles molecular dynamics (P) | |

2009 | Galli, Giulia (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides (P) | |

2014 | Galli, Giulia (University of Chicago) | Predicting complex materials properties: first principles calculations (T) | Slides |

1997 | Galvan, Marcelo (universidad autonoma metropolitana-iztapalapa) | Ab-initio Electronic Structure of a 37 aminoacids polypeptide (P) | |

2013 | Gani, Satrio (College of William and Mary) | (T) | |

2004 | Garcia, A | A New Proposal for a United Pseudopotential Format (P) | |

1998 | Garcia-Zacarias, Angelica (University of South Carolina) | Theoretical Interpretation of Conductivity Measurements of a Thiotolane Sandwich: A Molecular Scale Electronic Controller (P) | |

2008 | Garg, Jivtesh | Ab-initio simulations of grain boundary sliding in aluminum and nickel (P) | |

2009 | Garg, Jivtesh (Massachusetts Institute of Technology) | Low thermal conductivity materials from first principles (P) | |

2012 | Garrity, K. (Rutgers University) | Modeling Piezoelectricity in Improper Ferroelectrics (P) | |

2008 | Garrity, K.F (Yale University) | Phase Diagram of Sr on Si (100): a first-principles study (P) | |

2010 | Garrity, Kevin (Yale University) | Pseudopotentials for high-throughput DFT calculations (P) | |

2013 | Garrity, Kevin (Rutgers University) | Pseudopotentials for high-throughput DFT calculations (T) | Slides |

2013 | Garrity, Kevin (Rutgers University) | Pseudopotentials for high-throughput DFT calculations (P) | |

2004 | Gaudoin, R | Density Functional Theory, Adiabatic Connection, and Excited States (P) | |

2012 | Gavin, B. (University of Massachusetts at Amherst) | A Nonlinear Eigensolver-Based Alternative to Traditional SCF Methods (P) | Slides |

2002 | Gebauer, Ralph (Princeton University) | Non-equilibrium quantum dynamics approach to transport (T) | |

2004 | George, A.M | Dissociation of Formaldehyde in Nanostructured Carbon Materials (P) | |

2004 | Georges, A | Electronic Correlations in the Multi-Orbital System BaVS3 (P) | |

2013 | Georgescu, Alexandru B. (Yale University) | (T) | |

2009 | Ghiringhelli, Luca (Fritz-Haber Institute, Berlin, Germany) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations (P) | |

1998 | Ghosez, Philippe (Yale University) | The Concept of Dynamical Charge in Molecules, Clusters, and Periodic Solids (P) | |

2012 | Ghosh, S. (Cornell University) | Above Room Temperature Ferroelectricity and Weak Ferromagnetism in LaFeO3/LnFeO3 Hybrid Improper Ferroelectrics (P) | Slides |

2004 | Gibbons, K.E | Dissociation of Formaldehyde in Nanostructured Carbon Materials (P) | |

2004 | Gibson, M.C | Non-Local Treatment of Correlation in Density Functional Theory (P) | |

1996 | Gillan, Michael J (U Keele) | Linear Scaling Density Functional Theory: A Practical Scheme (T) | |

2007 | Giustino, Feliciano (UC Berkeley) | Electron-phonon interaction in carbon-based materials: from superconducting diamond to single-layer graphene (T) | |

2013 | Glaid, Andrew (Duquesne University) | Correlation between band gap and electronegativity of substituted atoms in the TiO_{2} crystalline structure (P) | |

1990 | Godby, Rex (Cambridge) | Exchange and correlation in Schottky barriers and heterojunctions (T) | |

2001 | Godby, Rex W (University of York) | Ab-initio Total Energies from Many-Body Perturbation Theory (T) | |

2004 | Goedecker, Stefan (University of Basel) | Structure Determination of Large Systems: Finding Local and Global Minima of the Potential Energy Surface (T) | |

1996 | Goedecker, Stefan A (Max Planck Inst) | Localized Orbitals: A Physically Meaningful Picture Leading to Intrinsically Parallel Algorithms for Electronic Structure Calculations (T) | |

2012 | Goldsmith, Z. (University of Pennsylvania) | Constructing an Improved Ce Pseudopotential in OPIUM Code (P) | Slides |

2010 | Gong, Cheng (University of Texas at Dallas) | Metal-Graphene Interfaces: A First-Principles Study (P) | |

2013 | Gong, Xin-Gao (Fudan University) | (T) | |

2012 | Gonzalez-Hernandez, R. (Universidad del Norte, Columbia) | Interface Formation of Scandium Nitride on GaN(0001) Surface: A First-Principle Study (P) | Slides |

1990 | Gonze, Xavier (Cornell) | Variational density functional perturbation theory (T) | |

1995 | Gonze, Xavier (Universite Catholique de Louvain) | Density-Polarization Functional Theory of the response of an insulating solid to an electric field (T) | |

1997 | Gonze, Xavier (Louvain-la-Neuve) | Kohn-Sham Theory of Polar Insulators (T) | |

2001 | Gonze, Xavier (Louvain) | The ABINIT software project (T) | |

2010 | Gou, Gaoyang (University of Pennsylvania) | The EFfects of cation arrangement on band gap: Theoretical studies of highly polar semiconductor PbTi1-xNixO3-x solid solutions (P) | |

2009 | Grant, Paul M. (IBM Research Staff Member, Emeritus) | Electronic structure of rocksalt copper monoxide â€šÃ„Ã¬ a proxy for high temperature superconductivity (P) | |

2000 | Grinberg, Ilya | Accurate Construction of Transition Metal Pseudopotentials (P) | |

2003 | Grinberg, Ilya | Ab Initio Based Modeling of Complex Disordered Oxides (T) | |

1997 | Gross, E. K. U (Hardy and U Wurzburg) | Density Functional Theory of Excited States and Time-Dependent Phenomena (T) | |

2004 | Gross, Eberhard K.U (Freie Universitat Berlin) | Density Functional Theory of Superconductivity (T) | |

2004 | Grossman, J.C | Optical Properties of Silicon Nanoparticles in the Presence of Water (P) | |

1995 | Grossman, Jeffrey (University of Illinois) | Electronic Structure of Silicon and Carbon Clusters: Comparison of Mean-Field and Quantum Monte Carlo Methods (T) | |

2001 | Groves, John T (Princeton University) | Reactive Metal-Oxo Complexes in Biology. Understanding Cytochrome P450, AlkB, Methane Monooxygenase and Myoglobin, (T) | |

2002 | Gubernatis, James E. (Los Alamos National Laboratory) | Magnetic and Non-Magnetic Properties of the Periodic Anderson Model and its Relevance to f Electron Materials (T) | |

2013 | Gull, Emanuel (University of Michigan) | Energetics of Superconductivity in the Two Dimensional Hubbard Model (T) | |

2013 | Gull, Emanuel (University of Michigan) | (T) | |

2013 | Gunceler, Deniz (Cornell University) | Nonlinear continuum model for solvated electronic structure (P) | |

1996 | Gunnarsson, Olle (Max Planck Inst) | Mott Transition and Large Orbital Degeneracy: Lattice Monte Carlo Calculations for a Fullerene Model (T) | |

2004 | Guo, Hong (McGill University) | Modeling Charge Transport in Molecular Electronics: a Combined DFT and Non-equilibrium Green's Function Approach (T) | |

2009 | Guo, Hong (McGill University) | Computational theory of non-equilibrium spin transport (T) | |

2012 | Guo, Y. (University of Cambridge, UK) | Metal-Insulator Transition of V2O3 from Screened Hybrid Functional (P) | Slides |

1992 | Gygi, F (IBM Zurich) | Adaptive Riemannian metric for electronic structure calculations (T) | |

2007 | Gygi, François (UC Davis) | Large-scale electronic structure calculations on the BlueGene/L computer (T) | |

2009 | Gygi, Francois (Department of Applied Science, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations (P) | |

2009 | Gygi, Francois (Department of Applied Science, University of California, Davis) | New algorithms and implementations for large-scale first-principles molecular dynamics (P) | |

2009 | Gygi, Francois (Department of Applied Science, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure (P) | |

2013 | Halil Kulahlioglu, Adem (North Carolina State University, Physics Dep.) | (T) | |

2014 | Hamann, Don (Rutgers University, Piscataway, NJ and Mat-Sim Research LLC, Murray Hill, NJ) | Reinvigorating Norm Conservation: the ONCVPSP Project (T) | Slides |

1997 | Hamann, Donald (Bell Labs & Lucent Technologies) | GGA's in Adaptive Coordinates- Theory and Critical Applications (T) | |

2004 | Hamann, Donald R (Rutgers University and Lucent Bell Laboratories) | Strain Perturbations and Other Recent Developments in the ABINIT Software Package (T) | |

2004 | Hammes-Schier, S | Application of the Nuclear-Electronic Orbital (NEO) Method to Proton Transfer Reactions: Electron-Proton Correlation Effects (P) | |

2009 | Han, Myung Joon (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors (P) | |

2009 | Han, Myung Joon (University of California, Davis) | First-principle simulation of Cerium compounds (P) | |

2010 | Hansel, Rachael (Vanderbilt) | Automated Generation of Highly Accurate, Effcient and Transferable Pseudopotentials (P) | |

2004 | Hansen, L.B | Partly Occupied Wannier Functions (P) | |

1996 | Harmon, Bruce (Iowa State U) | Ab Initio Spin Dynamics for Magnets (T) | |

2006 | Harmon, Bruce (Iowa State University & Ames Lab) | Introduction to the theory of magnetism in solids (T) | |

2010 | Harmon, Bruce (Ames Laboratory) | FeAs superconductors: Electronic Structure Calculations are Relevant! (T) | |

2007 | Harrison, Robert (U. Tennessee/ORNL) | Fast multiresolution methods with guaranteed precision (T) | |

2011 | Harrison, Robert J. (Oak Ridge Natl Labs) | Paths for computational chemistry to the exascale (T) | |

2007 | Haule, Kristjan (Rutgers U) | Electronic Structure of Strongly Correlated Electron Materials: A Dynamical Mean Field Perspective (T) | |

1998 | Haynes, Peter (University of Cambridge) | Corrected Penalty Functional Method for O(N) Total Energy Calculations (P) | |

2004 | Haynes, Peter D (University of Cambridge) | Linear-scaling Density-functional Theory with Plane Waves (T) | |

2004 | Hazzard, K.R.A | Electronic Charge Distribution of Silicon Tri-Interstitial Defects (P) | |

2004 | Hazzard, K.R.A | Free Energy and Transition Rate Calculations Beyond the Harmonic Approximation (P) | |

2004 | Hazzard, K.R.A | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects (P) | |

2008 | He, Jun (Argonne National Laboratory) | The Effects of Surface and Interface Compensation on the Polarization in Ferroelectric PbTiO3 Ultrathin Films (P) | |

2004 | He, L | Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots (P) | |

2009 | He, Yuping (Department of Chemistry, University of California, Davis) | Thermal transport at the nanoscale (P) | |

2011 | Head-Gordon, Martin (U.C. Berkeley) | Post-modern valence bond theory (T) | |

2006 | Heinonen, Olle (Seagate Inc) | Materials, microstructure, magnetism, and spin transport: the physics soup of recording heads (T) | |

2013 | Heinonen, Olle (Argonne National Laboratory) | (T) | |

1998 | Hellberg, C. Stephen (Naval Research Lab) | Investigating Strongly Correlated Systems with Density Functional Theory and Lattice Models (T) | |

2013 | Hendriks, Christopher (College of William and Mary) | (T) | |

2003 | Henkelman, Graeme | Method for Long Time Scale Simulations of Solids: Application to Metal Crystal Growth and Dopant Clustering in Silicon (T) | |

2004 | Hennig, R.G | Diffusion Monte Carlo for High-Pressure Silicon Phases (P) | |

2004 | Hennig, R.G | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum (P) | |

2004 | Hennig, R.G | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects (P) | |

2000 | Hennig, Richard | Application of Density-Matrix Correlation Functional to Transition Metal Impurities (P) | |

2005 | Hennig, Richard (Ohio State University) | DMC calculations of high pressure phases in Si and defects in Si (T) | |

2008 | Hennig, Richard (Cornell University) | Quasi-two-dimensional electronic states in a dense three-dimensional Li-Be alloy (T) | Slides |

2009 | Hennig, Richard (Cornell University, Department of Materials Science and Engineering) | Quantum Monte Carlo calculations of benzene dimers (P) | |

2006 | Herwadkar, Aditi (Case Western Reserve University) | Electronic structure calculations of transition metal and rare earth nitrides ising LSDA+U (P) | |

1999 | Hess, Daryl (Naval Research Lab) | Quasiparticle Band Structure, Excitation Spectra, and Density Functional Theories (T) | |

1997 | Hill, Nicola (Yale University) | (P) | |

2005 | Hino, Osamu (Cornell University) | Finite Expectation Value Coupled Cluster Method (P) | |

2013 | Hodak, Miro (NCSU) | (T) | |

2007 | Hodak, Miroslav (NC State U) | Hybrid DFT/DFT simulation method for biological systems (T) | |

2008 | Hodak, Miroslav (North Carolina State University) | Hybrid DFT/DFT study of Cu(II) binding to prion protein (P) | |

1995 | Hohl, Detlef (KFA Juelich) | First principles free energies - mixing hydrogen and helium (T) | |

2013 | Holzman, Markus (Centre National de la Recherche Scientifique , France) | Momentum Distribution and Effective Mass of Jellium and Simple Metals (T) | Slides |

2013 | Holzmann, Markus (CNRS) | (T) | |

2012 | Holzwarth, N. (Wake Forest University) | First Principles Computer Simulations of Li10GeP2S12 and Related Lithium Superionic Conductors (P) | Slides |

2009 | Holzwarth, N. A. W. (Department of Physics, Wake Forest University) | Simulations of Li-ion migration in LiPON electrolytes (P) | Slides |

2010 | Holzwarth, N. A. W. (Wake Forest University) | Two implementations of the Projector Augmented Wave (PAW) formalism (P) | |

2004 | Holzwarth, N.A.W (Wake Forest University) | Optimization with Surrogates for Electronic-Structure Calculations (P) | |

2004 | Holzwarth, N.A.W (Wake Forest University) | A Method for Calculating Surface Electronic Structures Using Semi-Infinite Boundary Conditions (P) | |

2004 | Holzwarth, N.A.W (Wake Forest University) | Comparison of the Electronic Structures of Three Phases of FePO4 (Olivine, Quartz, and CrVO4) (P) | |

2005 | Holzwarth, N.A.W (Wake Forest University) | The electronic structure of zeta-BEDT-TTF.PF6 a comparison of self-consistent field and Hubbard model analyses (P) | |

2006 | Holzwarth, N.A.W (Wake Forest University) | Electronic structures of four crystalline phases of FPO4 (P) | |

1998 | Holzwarth, Natalie (Wake Forest University) | Analysis of Projector Functions Constructed for the PAW (Projector Augmented Wave) Method of Electronic Structure Calculations (P) | |

2000 | Holzwarth, Natalie (Wake Forest University) | A Projector Augmented Wave (PAW) Code for Electronic Structure Calculations -- Pwpaw and Atompaw (P) | |

2013 | Holzwarth, Natalie (Wake Forest University) | First principles modeling of the interface between a solid state lithium thiophosphate electrolyte and a lithium metal anode (P) | |

2012 | Hong, J. (Rutgers University) | Spin-Phonon Coupling Effects in Transition-Metal Perovskites: A DFT+U and Hybrid-Functional Study (P) | Slides |

2013 | Hong, Jiawang (Rutgers University) | (T) | |

2013 | Hong, Jiawang (Rutgers University) | Beyond Piezoelectrics: First-Principles Theory and Calculation of Flexoelectricity (T) | Slides |

2012 | Hong, S. (University of Central Florida) | Rationale for the High Reactivity of the Interfacial Sites in Methanol Oxidation on Au/TiO2 (P) | |

1997 | HONG, SUKLYUN (Georgia Institute of Technology) | Effect of hydrogen on silicon surfaces (P) | |

2013 | Honrao, Shreyas (Cornell University) | Density-functional Study of the Kinetics of Chemical Transformation of Cobalt to Cobalt Oxides (P) | |

1997 | Hood, Randy (Cambridge) | Monte Carlo Investigation of Exchange and Correlation in Silicon (T) | |

2010 | Hsu, Han (University of Minnesota) | Spin-state crossover in lower-mantle minerals and lanthanum cobaltite (LaCoO3) (T) | |

2012 | Huang, L. (Case Western Reserve University) | CsSnX3 Band Structure Calculations by the QSGW method (P) | Slides |

2010 | Huang, Min (University of Texas at Dallas) | Ab initio study of the adsorption silane and disilane on Si(100)-(2x1) surface (P) | |

2012 | Huang, S. (Washington University) | Lattice Vibrational Modes in Si/Ge Core-shell Nanowires (P) | Slides |

2008 | Huda, Muhammad (National Renewable Energy laboratory) | Electronic Structure of ZnO:GaN Compounds: Asymmetric Bandgap Engineering (P) | |

2004 | Hyldgaard, P | Van der Waals Forces in Density Functional Theory (P) | |

2004 | Iñiguez, J | Interplay Between Structure and Magnetism in Se1__xTexCuO3 Alloys (P) | |

2004 | Iddir, H | Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces (P) | |

2004 | Idrobo, J.C | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox (P) | |

2004 | Ignatius, J | Multigrid Methods for Electronic Structure Calculations (P) | |

1997 | Ihm, Jisoon (U Cal Berkeley) | New Computational Scheme to Calculate Tunneling Rate and Conductivity Based on the Plane-Wave Conjugate-Gradient Method (T) | |

1999 | Ihm, Jisoon (Seoul National University) | Transport and Field Emission In Vstrious Structures of Carbon Nanotubesl (T) | |

2006 | Inam, F (Ohio University) | Simulaiton of liquid and amorpous Germanium diselenide surfaces (P) | |

1998 | Ireta, Joel (Universidad Aut6noma Metropolitana-Iztapalapa) | Ab Initio Study of the Adsorption of Iodine on Pt (111) Surface (P) | |

2012 | Ismail-Beigi, S. (Yale University) | Progress and Challenges with Luttinger-Ward Approaches for Going Beyond DFT (T) | Slides |

1998 | Ismail-Beigi, Sohrab (Massachusetts Institute of Technology) | Locality of the Density Matrix in Metals> Semiconductors> and Insulators (P) | |

2000 | Ismail-Beigi, Sohrab (Massachusetts Institute of Technology) | New Algebraic Formulation of ab initio Calculation: DFT++ (T) | |

2001 | Ismail-Beigi, Sohrab (UC Berkeley) | Coupling of Nonlocal Potentials to Electromagnetic Fields (T) | |

2005 | Ismail-Beigi, Sohrab (Yale University) | Excited State Forces from Ab Initio Green's Functions: Application to Self-trapped Excitons in Quartz (T) | |

2006 | Ismail-Beigi, Sohrab (Yale University) | Ab initio prediction of the electronic and optical properties of single-walled GaN nanotubes (P) | |

2013 | Ismail-Beigi, Sohrab (Yale University) | (T) | |

2003 | Jacobsen, Karsten | Evolutionary Search Approach to Materials Design (T) | |

2005 | Jacobsen, Karsten (Technical University) | Bayesian Error Estimation in Density Functional Theory (T) | |

2004 | Jacobson, K.W | Partly Occupied Wannier Functions (P) | |

2000 | Jarrell, Mark (University of Cincinnati) | Dynamical Cluster Approximation (T) | |

2006 | Jarrell, Mark (University of Cincinnati) | Dynamical Mean Field Theory - Beyond infinite dimensions and single sites (T) | |

2004 | Jayanthi, C.S | A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures (P) | |

2009 | Jhi, Seung-Hoon (Department of Physics, Pohang University of Science and Technology) | Divacancy-Nitrogen-Assisted Transition Metal Dispersion and Hydrogen Adsorption in Defective Graphenes: A First-Principles Study (P) | |

2012 | Jiang, J. (Yale University) | Nanoscale Photovoltaics: Aminoethanethiol Coated CdSe Quantum Dots (P) | Slides |

2008 | Jiang, jie (NC State University) | Edge states and defects in carbon nanoribbons (P) | |

2013 | Jiang, Jie (Yale University) | CdSe quantum dot/carbon nanotube hybrid photovolatic systems (P) | |

2012 | Jiang, L. (University of Pennsylvania) | Electrons on a Leash: Topology-based Charge Partitioning and Rigorous Definition of Oxidation States in Solids (T) | Slides |

2013 | Jiang, Lai (University of Pennsylvania) | Multigap Semiconducting ferroelectric perovskites (P) | |

1998 | Joannopoulos, John D | Deliberately Designed Materials: A Challenge for Ab Initio Investigations (T) | |

2006 | Jochym, Dominik (Durham University) | Non-local study of exchange-correlation holes in model metal surfaces (P) | |

2009 | Johannes, Michelle (Naval Research Laboratory) | Theoretical perspective on Fe-pnictide Superconductivity (T) | Slides |

2004 | Johannes, Michelle D (Naval Research Laboratories) | Can Electronic Structure Calculations Explain the Complex Properties of NaxCoO2? (T) | |

1999 | Johnson, Duane (UIUC) | Order(N) for Metals: Myths or Reality? (T) | |

2008 | Johnston, Karen (1Max-Planck Institute for Polymer Research) | Adsorption of organic molecules on the Si (001) surface (P) | |

1996 | Jones, Matthew D (UIUC) | Atoms in Strong Magnetic Fields (T) | |

1995 | Jonsson, Lars (The Ohio State University) | Large local-field corrections in optical rotatory power of quartz and selenium (T) | |

1999 | Jonsson, Lars (The Ohio State University) | Tilne-dependent Biexciton Correlations in Nanoscale Quantum Dot (T) | |

2009 | Jr., Louis G. Hector, (General Motors Technical Center, Warren, Michigan) | Mg solid solution strengthening from first principles (P) | |

2009 | Junes, Jan (University of California, Davis) | Microscopic theory of many- electron behavior (P) | |

2006 | Jungthawan, Sirichok (Suranaree University of Technology) | Direct enumeration of alloy con gurations for semiconductor electronic structure properties (P) | |

2004 | Junquera, J | A New Proposal for a United Pseudopotential Format (P) | |

2012 | Jurchescu, O. (Wake Forest University) | Tailoring Crystalline Order in Organic Thin-Film Transistors by Exploring Interactions at Interfaces (T) | Slides |

1998 | Kübler, Jürgen (Technische U Darmstadt) | Noncollinear Magnetism in Itinerant-Electron Systems (T) | |

2007 | Kühne, Thomas (ETH Zurich) | A Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics (T) | |

2012 | Kabir, A. (University of Central Florida) | Magnetic Properties of Transition Metal Nanoparticles: A DFT-Inhomogeneous-DMFT Analysis (P) | Slides |

1997 | Kais, Sabre (Purdue University) | Finite Size Basis Set Scaling Ansatz for Atoms (P) | |

2012 | Kakekhani, A. (Yale University) | Ferroelectric Surface Chemistry: First Principle Study of Nox Decomposition (P) | |

2013 | Kakekhani, Arvin (Yale University) | A Potentially New Window towards Catalysis: Polarization Dependent Chemistry on Ferroelectric Surfaces (P) | |

2008 | Kale, Laxmikant (Sanjay) (University of Illinois) | Techniques for Developing Efficient Petascale Applications (T) | |

1989 | Kalia, Rajiv | Quantum Molecular Dynamics (T) | |

1990 | Kalos, Malvin (Cornell) | Exact Monte Carlo for few-electron systems (T) | |

1997 | Kalos, Malvin (Cornell U) | The Future of High-Performance Computing and Computational Science (After-dinner talk) (T) | |

2004 | Kanai, Y | Reaction of Alkynes with H-Si(111): A Density Functional Theory Study (P) | |

2004 | Kanai, Y | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways (P) | |

2011 | Kane, Charlie (UPenn) | Topological Insulators and Topological Band Theory (T) | |

2010 | Kang, Joongoo (Korea Advanced Institute of Science and Technology) | First-Principles Modeling of Nanomaterials for Energy Storage Applications (P) | |

2010 | Kang, Wei (Brookhaven National Laboratory) | Efficient GW Method Based on an Enhanced Static Approximation (P) | |

2013 | Kapetanakis, Myron (Vanderbilt University & ORNL) | Direct Determination of the Chemical Bonding of Individual Impurities in Graphene. (P) | |

2012 | Kara, A. (University of South Florida) | Adsorption Characteristics of Acenes on Cu(110) and Ag(110) (P) | |

2004 | Karcz, J.S | Finding Occupancies Through Direct Minimization of the Free Energy in Density-Functional Calculations (P) | |

2000 | Karki, Bijaya (University of Minnesota) | High-Pressure Thermoelasticity of Minerals from First Principles (T) | |

2009 | Kasinathan, Deepa (University of California, Davis) | Microscopic theory of many- electron behavior (P) | |

2009 | Katsnelson, M. I. (Institute for Molecules and Materials, Radboud University) | Strong Anharmonicity Drives the W(001) Surface Phase Transition (P) | |

2009 | Katsnelson, Mikhail (Radbound University of Nijmegen) | Graphene: Corrugations, defects, scattering mechanisms, and chemical functionalization (T) | Slides |

2009 | Katsnelson, Mikhail (Institute for Melecules and Materials, Radbound University) | The Self Consistent Ab Initio Lattice Dynamical method (P) | |

2012 | Kaur, A. (University of California Davis) | Core Polarization Effects from Dielectric Eigenpotentials (P) | |

2009 | Kaur, Amandeep (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides (P) | |

2004 | Kawazoe, Y | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters (P) | |

2001 | Kaxiras, Efthimios (Harvard University) | Multiscale Approaches based on Ab-Initio Calculations (T) | |

2006 | Kent, P (Oak Ridge Naional Laboratory) | Density functional calculations of the magnetic structure of FePt nanoparticles (P) | |

1998 | Kent, Paul (U Cambridge) | Quantum Monte Carlo Techniques for Excited States of Periodic Systems (T) | |

2005 | Kent, Paul (University of Cincinnati) | Combined DFT and many-body calculations of cuprate superconductors (T) | |

2009 | Kent, Paul (Oak Ridge National Laboratory) | Comparative study of metal clusters by quantum Monte Carlo method (P) | |

2013 | Kent, Paul (Oak Ridge National Laboratory) | (T) | |

2012 | Kestyn, J. (University of Massachusetts at Amherst) | Real-Space All-Electron Band Structure Calculations (P) | Slides |

2013 | Kestyn, James (University of Massachusetts Amherst) | FEAST Eigensolver for non-Hermitian Problems in Quantum Mechanics (P) | |

2005 | Khoo, K (University of California at Berkeley) | First-principles study of the conductance of hydrogen-decorated nanojunctions (P) | |

2010 | Khoo, K H (Lawrence Berkeley National Laboratory, Department of Energy) | Theoretical study of vibrations and Raman spectra in pristine and P-doped Si nanocrystals (P) | |

1997 | Kim, Hanchul (U Minn) | Electronic and Structural Properties of the As Vacancy on the (110) Surface of GaA's (T) | |

2004 | Kim, J | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver (P) | |

2004 | Kim, J | Electronic Charge Distribution of Silicon Tri-Interstitial Defects (P) | |

2004 | Kim, J | C28-Derived Molecular Solids: Structure, Electron-Phonon Interaction and Doping (P) | |

2006 | Kim, Jeongnim (UIUC) | Development of qmcPACK (P) | |

2009 | Kim, Jeongnim (National Center for Supercomputing Applications, Materials Computation Center for University of Illinois) | Quantum Monte Carlo study of molecular titanium dihydride (P) | |

2013 | Kim, Jeongnim (Oak Ridge National Laboratory) | (T) | |

1998 | Kim, Kwiseon (Case Western Reserve University) | Electronic Structure of Group-III Nitride Alloys (P) | |

2005 | Kim, Kwiseon (National Renewable Energy Laboratory) | Atomistic material design by optimization for semiconductor nanostructures (P) | |

2009 | Kim, Kwiseon (National Renewable Energy Laboratory) | Divacancy-Nitrogen-Assisted Transition Metal Dispersion and Hydrogen Adsorption in Defective Graphenes: A First-Principles Study (P) | |

2012 | Kim, S. (University of Pennsylvania) | Strong Dependence of Oxide Work Functions on Surface Structures (P) | |

2008 | Kim, Seungchul (Seoul National University) | Origin of Unusual Electronic and Atomic Structures of Epitaxial Graphene on SiC (P) | |

2010 | Kim, Seungchul (University of Pennsylvania) | Polarization dependence of palladium deposit (P) | |

1997 | Kim, Yong-Hoon (University of Illinois) | (P) | |

1998 | Kim, Yong-Hoon (University of Illinois at Urbana-Champaign) | Applications of Higher-Order Finite-Difference Pseudopotential Method to the Study of Neutral and Charged Water Clusters (P) | |

2000 | Kim, Yong-Hoon | Exact-Exchange-Base Hybrid-Method Investigations of Small Molecules (P) | |

2000 | Kim, Yong-Hoon | Urbana-OORI: A New Paradigm for the Electronic-Structure Code Development (P) | |

2009 | Kim, Yong-Hyun (National Renewable Energy Laboratory; Graduate School of Nanoscience and Technology, Korea Advanced Institute of Science and Technology) | ||

1993 | King-Smith, Dominic (Rutgers) | Theory of Electrical Polarization in Crystalline Solids (T) | |

2001 | King-Smith, R. D | An efficient internal coordinate method for optimization of periodic structures (T) | |

2005 | Kinoshita, Tomoko (Cornell University) | Coupled cluster method tailored by configuration interaction (P) | |

2010 | Kioupakis, Manos (University of California at Santa Barbara) | First-principles calculation of Auger recombination and internal absorption loss in nitride light emitters. (T) | |

2004 | Kirtman, Bernard (U.C. Santa Barbara) | Calculation of Nonlinear Optical Properties of Conjugated Molecules and Polymers (T) | |

2013 | Kishida, Takayoshi (Oak Ridge National Laboratory) | (T) | |

1998 | Kleinman, Leonard (U Texas) | Spin Wave and Spiral Density Wave Calculations in Real Crystals (T) | |

2004 | Klie, R.F | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox (P) | |

1997 | Koch, Erik (University of Illinois) | (P) | |

1998 | Koch, Erik (Max Planck Inst) | Correlation Effects in the Alkali-Doped Fullerides (T) | |

2005 | Koentopp, M (Rutgers University) | Molecular conductance at finite voltage: bias driven evolution of Kohn-Sham orbitals (P) | |

2012 | Kolb, B. (Wake Forest University) | Teaching Computers to be Physicists: Machine Learning with Network Functions (P) | Slides |

2013 | Kolb, Brian (Massachusetts Institute of Technology) | The Bandgap of Pyrite: Bandgap Oscillations on an Ultrafast Timescale (T) | Slides |

2013 | Kolb, Brian (Massachusetts Institute of Technology) | (T) | |

2006 | Kolliias, Alexander (Purdue Universtiy) | Large STO-NG expansions for All Electron Quantum Monte Carlo Trial Functions (P) | |

2007 | Kolorenc, Jindrich (NC State U) | Diffusion Monte Carlo study of phase stability of crystalline FeO (T) | |

2008 | Kolorenc, Jindrich (North Carolina State University) | Diffusion Monte Carlo study of compressed FeO (P) | |

2010 | Kolpak, Alexie (Yale University) | Density functional theory-based prediction of the kinetically trapped epitaxial Si/SrTiO3 interface structure (P) | |

2009 | Kopernik, Klaus (University of California, Davis) | Microscopic theory of many- electron behavior (P) | |

1990 | Kotliar, Gabriel (Rutgers) | Quantum Monte Carlo algorithm for Fermion systems (T) | |

2013 | Koufos, Alexander (George Mason University) | Fully-optimized study of the electronic structure of FeSe (P) | |

2008 | Kovacik, Roman (Trinity College Dublin) | Calculation of maximally localized Wannier functions and hopping parameters for LaMnO3 (P) | |

2004 | Kozhushner, M.A | Bound States of Tunneling Electrons in Molecular Wires (P) | |

2012 | Kozinsky, B. (Robert Bosch LLC) | Ab Initio Spectroscopy and Screening of Materials for Li/Air Batteries (P) | |

2005 | Kozinsky, Boris | Dielectric properties of single-wall carbon nanotubes from first-principles (P) | |

1995 | Krakauer, Henry (College of William and Mary) | LAPW Linear Response Calculations of Lattice Dynamics (T) | |

2004 | Krakauer, Henry (College of William and Mary) | Quantum Monte Carlo Method for Real Materials: Random Walks in Slater Determinant Space (T) | |

2011 | Krakauer, Henry (College of William+Mary) | Auxiliary-field QMC: recent methodological developments and applications to real materials (T) | |

2013 | Krakauer, Henry (College of William & Mary) | (T) | |

1996 | Kresse, Georg (Technical U Vienna) | Efficient Iterative Matrix Diagonalization Schemes for Ab Initio Total Energy Calculations of Metals and Semiconductors (T) | |

1999 | Krieger, Joe (Brooklyn College, CUNY) | Construction and Application of an Accurate Self-Interaction-Corrected Correlation Energy Functional Based on an Electron Gas with a Gap (T) | |

2013 | Krogel, Jaron (Oak Ridge National Laboratory) | (T) | |

2000 | Kronik, Leeor (University of Minnesota) | Electronic and Structural Properties of Sodium Clusters: A Pseudopotential Based Density Functional Approach (T) | |

1989 | Krotscheck, Eckhart | Short ranged structure of Inhomogenous Electron Gas (T) | |

2004 | Kruger, P | Dynamics of Excited Electronic States (P) | |

2004 | Ku, W | Theoretical Study of Magnetic Orbital and Lattice Structure of MnF0 (P) | |

2003 | Ku, Wei | Quasi-Particle Excitations in Semiconductors: All-Electron Conserving GW Scheme (T) | |

2004 | Kudin, K.N | Longitudal Polarizability of Long Polymeric Chains: Quasi-One-Dimensional Electrostatics as the Origin of Slow Convergence (P) | |

1998 | Kudin, Konstantin (Rice University) | A Fast Multipole Algorithm for the Efficient Treatment of the Coulomb Problem in Electronic Structure Calculations of Periodic Systems (P) | |

2005 | Kudin, Konstantin (Princeton university) | Free energy profile along a discretized reaction path via the hyperplane constraint force and torque (P) | |

2003 | Kuemmel, Stephan | The Exact Kohn-Sham Exchange Potential: Iterative Construction and Counterintuitive Properties (T) | |

1998 | Kulkarni, Rahul (Ohio State University) | Ad-dimer and Ad-pair Configurations of Si Adatoms on Si(001) (P) | |

2013 | Kumar, Anil (Rutgers University) | First-order metal-insulator transitions in vanadates from first principles (P) | |

2004 | Kumar, V | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters (P) | |

2008 | Kunes, Jan (University of Augsburg) | Transition Metal Oxides: Mott Transition under Pressure (T) | Slides |

2007 | López Ríos, P (Cambridge U) | Backflow wave functions in QMC (T) | |

2000 | Landman, Uzi (Georgia Tech) | Small is Different: Large-Scale Simulations for the Nanoscale (T) | |

2004 | Langreth, D.C | Van der Waals Forces in Density Functional Theory (P) | |

2004 | Langreth, David C (Rutgers University) | Van der Waals Density Functional Theory with Applications (T) | |

2009 | Lany, S. (National Renewable Energy Laboratory) | Cancellation of non-lineraity for energy vs. occupation producers polarons and diminishes ferromagnetic interactions in Zn-VI:Vzn (P) | |

2009 | Lany, Stephan (National Renewable Energy Laboratory) | Electronic correlation impedes ferromagnetism via cation vacancies in Zn-chalcogenides (P) | |

2005 | Laref, A (National Taiwan University) | Magnetism of Fe/BN-Nanotube Hybrid Structure (P) | |

2008 | Lau, Kah (George Washington University) | Kinetic Monte Carlo simulation of the Yttria Stabilized Zirconia (YSZ) fuel cell (P) | |

2003 | Lazzeri, Michele | First Principles Calculation of Vibrational Raman Spectra in Large Systems: Signature of Small Rings in Crystalline SiO2 (T) | |

2006 | Lazzeri, Michele (Universite' Pierre et Marie Curie) | Electron transport and hot phonons in carbon nanotubes (T) | |

2004 | Lebuton, J-P | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver (P) | |

2004 | Lechermann, F | Electronic Correlations in the Multi-Orbital System BaVS1 (P) | |

2006 | Lee, Byounghak (Lawrence Berkeley National Laboratory) | Exchange-Correlation in Screened-Exchange Density Functional Methods (P) | |

1992 | Lee, C (Harvard) | Ab initio studies on high pressure phases of ice (T) | |

2013 | Lee, Chan-Woo (University of Pennsylvania) | (T) | |

2005 | Lee, Chi-Cheng (Brookhaven National Laboratory and Tamkang University) | Electronic symmetry breaking probed via local in-gap excitations in NiO and CoO: application of first-principles Wannier functionsto linear response of strongly correlated systems (P) | |

2012 | Lee, J. (Cornell University) | Two-Level States In Substitutional Mixed Crystal: Ab Initio Predictions for Glass Transitions (P) | |

2010 | Lee, Jeehye (Cornell University) | Ab initio demonstration of structural phase transitions in Ruddlesden-Popper phases of strontium titanate (P) | |

2010 | Lee, Kyuho (Rutgers University) | A Higher-Accuracy van der Waals Density Functional (P) | |

2004 | Lee, Y-S | On-the-Fly Electronic Structure and Quantum Conductance of nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes (P) | |

2005 | Lee, Young-Su | Engineering the electronic structure and transport properties of carbon nanotubes via sidewall chemical functionalizations: a first-principle approach (P) | |

2004 | Lenosky, T.J | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum (P) | |

2013 | Lentz, Levi | (T) | |

2012 | Lepley, N. (Wake Forest University) | Computer Modeling of Crystalline Electrolytes - Lithium Thiophosphates and Phosphates (P) | Slides |

2013 | Letchworth Weaver, Kendra (Cornell University) | (T) | |

2012 | Letchworth-Weaver, K. (Cornell University) | Surface Studies with Combined Free Energy Functionals of Electronic and Liquid Densities (grad student prize) (P) | Slides |

2009 | LeVee, Amy (Yeshiva University) | Tunneling transport in molecular devices with semiconducting leads (P) | |

2004 | Lewis, S.P | Weak Bonding of Corner Carbon Atoms in Titanium-Carbide Nanocrystals (P) | |

1996 | Lewis, Steven (U Penn) | Computing Long Wavelength Phonons for Surfaces: The Case of CO on Copper (T) | |

2007 | Li, Je-Luen (Academia Sinica) | Ab initio investigation of hydrophobic interactions (T) | |

2012 | Li, Q. (Wake Forest University) | First Principles Calculations of Iodine Vacancy Centers in SrI2 (P) | Slides |

2012 | Li, Q. (Wake Forest University) | Transport of Hot Electrons in Scintillators: NaI and SrI2 (P) | |

2006 | Li, Shen (Rutgers University) | Ferroelectricity and multiferroicity in the Dion-Jacobson compounds ABiNb2O7, A=Cs, (MnCl), from rst principles (P) | |

2009 | Li, Tianshu (Department of Chemistry, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations (P) | |

2004 | Li, X | Time-Dependent Density Functional Theory for Studying the Energies and Lifetimes of Excited Adsorbate States on Metal Surfaces (P) | |

1993 | Li, Xiao-Ping (Rutgers) | Order N Density-Matrix Method for Total Energy Calculation (T) | |

2009 | Li, Yan (Department of Chemistry, University of California, Davis) | van der Waals interactions in weakly-bonded molecular systems from first principles: An adiabatic-connection fluctuation-dissipation theorem approach (P) | |

2009 | Li, Yan (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides (P) | |

2013 | Li, Yan (North Carolina State University) | Mechanistic Aspects of Nitrogen Cycle: the Action of Copper-Containing Nitrite Reductase (P) | |

2013 | Liang, Xin (Yale University) | (T) | |

2012 | Liang, Y. (Washington University) | Enhanced Many-Electron Effects in Gated Bilayer Graphene (P) | Slides |

1998 | Licona, Roxana (Universidad Autdnoma Metropolitana-Iztapalapa) | Adsorption of H2SO4 on TiO2 (110)-(2x1) Surface (P) | |

2014 | Lin, Chungwei (University of Texas at Austin) | Oxygen Vacancy in SrTiO3 (T) | |

2006 | Lin, Pei (Georgia Institute of Technology) | Ab Initio Study of Helium Cluster Formation at the Vacancy in Palladium (P) | |

1998 | Lin, Xi (University of Pennsylvania) | Quantum Monte Carlo for Small Molecules (P) | |

2000 | Lippert, Ross A. | Software Engineering in Scientific Computation (P) | |

2010 | Lischner, Johannes (Cornell University) | Phonon-phonon interactions in carbon nanotubes (T) | |

1995 | Liu, Amy (Georgetown University) | The electron-phonon interaction: a linear-response approach (T) | |

1997 | Liu, Amy (Georgetown University) | Quasi-Harmonic Calculations of Thermodynamic Properties of Metals (P) | |

1998 | Liu, Amy (Georgetown University) | How Accurately Do We Really Know Electron Phonon Coupling Parameters? Indium as a Test Case (P) | |

2013 | Liu, Jianpeng (Rutgers) | Topological phase transitions in (Bi$_{1-x}$In$_{x})_2$Se$_3$ and (Bi$_{1-x}$Sb$_{x})_2$Se$_3$ (P) | |

2009 | Liu, Kai (Department of Physics, University of California, Davis) | Origin of large moments in MnxSi1-x at small x (P) | |

2012 | Liu, S. (University of Pennsylvania) | Development of a Classical Potential for PbTiO3 (P) | |

2013 | Liu, Shi (University of Pennsylvania) | First-principles-guided design of classical interatomic potential for oxides (P) | |

2012 | Liu, Y. (Rice University) | Edges of Low-dimensional Materials: Structures, Energies, and Applications (P) | |

2012 | Longo-Pazos, R. (The University of Texas at Dallas) | Intrinsic Voltage Limit and Crystal Field Splitting in Silicate Cathode Materials for Li-Ion Batteries (P) | Slides |

2012 | Lopez, M. (Wake Forest University) | Ab Initio Calculation of Indirect Spin-Spin Coupling Constants (P) | Slides |

2012 | Lopez-Perez, W. (Universidad Del Note, Columbia) | Ab Initio Study of the Structural and Electronic Properties of Zr Adsorption on AlN (0001) Surface (P) | Slides |

2013 | Louie, Steven (University of California at Berkeley) | Electronic Excitations in Solids and Nanostructures: GW, GW-BSE, and Beyond (T) | |

2013 | Louie, Steven G. (University of California at Berkeley) | (T) | |

2012 | Lu, D. (Brookhaven National Laboratory) | Beyond RPA Correlation Energies: Evaluation of Model Exchange-Correlation Kernels (P) | |

2008 | Lu, Deyu (University of California, Davis) | Microscopic representations of the dielectric response in ice and water (T) | |

2009 | Lu, Deyu (University of California, Davis) | Evaluating van der Waals energies from dielectric response functions (T) | Slides |

2009 | Lu, Deyu (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods (P) | |

2009 | Lu, Deyu (Department of Chemistry, University of California, Davis) | van der Waals interactions in weakly-bonded molecular systems from first principles: An adiabatic-connection fluctuation-dissipation theorem approach (P) | |

2013 | Lu, Deyu (Brookhaven National Laboratory) | Environment-dependent U for CeOx from first principles (P) | |

1992 | Lu, J.-P (UIUC) | Orientational Disorder, Electronic States and Transport Properties in A_3C60 (T) | |

2004 | Lu, W | Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? (P) | |

2010 | Lu, W (North Carolina State University) | Electronic and transport properties of carbon nanoribbons: edge effects and nitrogen doping (P) | |

2000 | Lu, Wenchang | Ab Initio Calculation of Reflectance Anisotropy Spectroscopy of SiC(001) (3 x 2) Surface (P) | |

2005 | Lu, Wenchang (North Carolina State University) | Non-equilibrium Quantum Transport in Nanoscale Devices: An Efficient O(N) Approach (T) | |

2013 | Lu, Wenchang (NC State University) | (T) | |

2006 | Lukashev, Pavel (Case Western Reserve University) | Structural and Electronic Properties of Copper Sulfides (P) | |

2004 | Lundqvist, B.I | Van der Waals Forces in Density Functional Theory (P) | |

2007 | Lundqvist, Bemgt (Chalmers U) | Towards a Density Functional for Sparse Matter (T) | |

2013 | Ma, Fengjie (College of William and Mary) | Auxiliary-field quantum Monte Carlo calculations in solids (P) | |

2004 | Ma, Z | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides (P) | |

2010 | MacDonald, Allan (University of Texas at Austin) | GW in Magnetic and Nearly Magnetic Systems (T) | |

1997 | Magro, William (Cornell University) | Path Integral Ground States (P) | |

1996 | Maiti, Amitesh (Oak Ridge Natl. Lab) | Theory of Carbon Nanotube Growth and Bending (T) | |

2004 | Maitra, N.T | Electron-Ion Scattering from Time-Dependent Density Functional Theory (P) | |

2004 | Maitra, N.T | Nearly Degenerate Excitations in Density Functional Theory (P) | |

2010 | Makri, Nancy (University of Illinois) | Urbana-Champaign (T) | |

2006 | Malashevich, Andrei (Rutgers University) | First-principles study of polarization and piezoelectric properties of MgxZn1-xO (P) | |

2008 | Malashevich, Andrei (Rutgers University) | First-principles study of improper ferroelectricity in TbMnO3 (P) | |

2010 | Malashevich, Andrei (University of California at Berkeley) | Theory of orbital magnetoelectric response (T) | |

2010 | Manaa, M Riad (Lawrence Berkeley National Laboratory, Department of Energy) | Exploring Athermal Initiation Mechanism of Azides (P) | |

1997 | Manousakis, Efstratios (Florida State U) | The Ground State of Strongly Correlated Electrons on a 2D Lattice (T) | |

2000 | Maragakis, Paul | ACRES: and Efficient Method for First-Principles Electronic Structure Calculations of Complex System (P) | |

1997 | Marat, Valiev (U Conn) | Effective Action Formulation of Density-Functional Theory (T) | |

2010 | Markovich, Thomas (University of Houston) | A new generalization of supersymmetric quantum mechanics to arbitrary dimensionality or number of distinguishable particles (P) | |

2010 | Marom, N (Weizmann Institute of Science) | STACKING AND REGISTRY EFFECTS IN LAYERED MATERIALS: THE CASE OF HEXAGONAL BORON NITRIDE (P) | |

2012 | Marom, N. (University of Texas at Austin) | Electronic Structure of Dye-Sensitized TiO2 Clusters from G0W0 (T) | Slides |

2004 | Martin, R.M | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver (P) | |

2004 | Martin, R.M | C28-Derived Molecular Solids: Structure, Electron-Phonon Interaction and Doping (P) | |

1997 | Martin, Richard (UIUC) | Microscopic Functional Theory of Dielectrics (T) | |

2005 | Martin, Richard (University of Illinois-Urbana-Champaign) | Insulators, metals, and fractionalized states - Berry's phases and the Luttinger theorem : a unification of other people's work (T) | |

2011 | Martin, Richard (U Illinois Urbana-Champaign) | Announcements (T) | |

2004 | Martin, Richard M (University of Illinois) | Brief Introduction to New Textbook and Resources under Construction (T) | |

2009 | Martin, Richard M. (Department of Physics, University of Illinois) | Quantum Monte Carlo study of molecular titanium dihydride (P) | |

2009 | Martin, Richard M. (University of Illinois at Urbana-Champaign) | Application of Energy Density Method for Crystalline Defects (P) | |

2001 | Martinez, Todd J (UIUC) | Ab-Initio Quantum Molecular Dynamics (T) | |

2012 | Martins, C. (CEA, France) | Spin-Orbit Coupling within Dynamical Mean-Field Theory: Coulomb Correlations in 4d and 5d Transition Metal Oxides (P) | Slides |

2010 | Martirez, John Mark (University of Pennsylvania) | First principles investigation of surface dynamics involving OH on thin-film BaTiO3 surfaces (P) | |

1995 | Marx, Dominik (Max-Planck-Institut fuer Festkoerperforschung) | Path-Integral Car-Parrinello Molecular Dynamics (T) | |

2004 | Marzari, N | On-the-Fly Electronic Structure and Quantum Conductance of nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes (P) | |

2004 | Marzari, N | A First-Principles Study of Ionic Conductivity in Superionic Solids (P) | |

2004 | Marzari, N | P-Stacking in Thiophene Oligomers as the Driving Force for Novel Electroactive Materials and Devices (P) | |

2004 | Marzari, N | First-Principles NMR in Metallic Systems: All-Electron Magnetic Response for the Chemical and Knight Shifts from Pseudopotential Calculations (P) | |

2004 | Marzari, N | Liquid Water, Solvated Ions, and Electron-Transfer Reorganization Energies from First-Principles Molecular Dynamics (P) | |

2004 | Marzari, N | Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure (P) | |

2012 | Marzari, N. (EPFL, Switzerland) | Density-Functional Theory: Time to Move On? (T) | Slides |

1996 | Marzari, Nicola (Rutgers) | Ensemble-DFT Molecular Dynamics and the Pre-Melting of A1 (T) | |

1997 | Marzari, Nicola (Rutgers University) | Maximally-localized generalized Wannier functions for composite enerqy bands (P) | |

1998 | Marzari, Nicola (Rutgers University) | Adatom Diffusion on Al(100): Direct Exchange, Long Exchange, and Local Melting (P) | |

1998 | Marzari, Nicola (Rutgers) | Maximally Localized Wannier Functions: Theory and Applications (T) | |

2000 | Marzari, Nicola | Surface Chemistry from Frst-Principles: Dissociative Chemisorption of Cl2on Al(111) (P) | |

2001 | Marzari, Nicola (Princeton University) | Extended-Space Car-Parrinello Molecular Dynamics (T) | |

2009 | Marzari, Nicola (Massachusetts Institute of Technology) | Low thermal conductivity materials from first principles (P) | |

2009 | Marzari, Nicola (Massachusetts Institute of Technology Department of Material Science and Engineering) | Room temperature ionic liquids as electrolytes in lithium battery applications (P) | |

1989 | Mason, Bruce | Path integral Monte Carlo simulations of electron dynamics (T) | |

2005 | Mason, Sara (University of Pennsylvania) | Orbital-speci c contributions to chemisorption (P) | |

2007 | Mason, Sara (U. Pennsylvania) | First-Principles Extrapolation Procedure for Accurate Chemisorption Energies (T) | |

2009 | Matsumoto, Munehisa (University of California, Davis) | First-principle simulation of Cerium compounds (P) | |

2006 | Mattson, William (U.S. Army Research Laboratory) | First-Principles Calculation of the Diamond Shock Hugoniot (P) | |

2004 | Mattsson, A | Recent Developments of Subsystem Functionals (P) | |

2004 | Mauri, F | First-Principles NMR in Metallic Systems: All-Electron Magnetic Response for the Chemical and Knight Shifts from Pseudopotential Calculations (P) | |

2004 | Mauri, F | Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure (P) | |

1993 | Mauri, Francesco (IRRMA Lausanne) | Orbital Formulation For Electronic-structure Calculations With Linear Sistem-size Scaling (T) | |

1995 | Mauri, Francesco (University of California, Berkeley) | Wannier and Bloch orbital computation of the non-linear susceptibility (T) | |

2001 | Mauri, Francesco (Paris VI) | All-electron magnetic response with pseudopotentials: NMR chemical shifts (T) | |

1990 | McMahan, Andy (Livermore) | Model Hamiltonians from local density functional theory (T) | |

2012 | McMahon, J. (University of Illinois) | On the Molecular Dissociation of Dense Hydrogen and the Solid/Liquid Transition in the Atomic Phase via Free-energy Calculations (T) | Slides |

1992 | Meade, R | Electromagnetic waves in periodic dielectric: the computation of photonic bandstructures (T) | |

1995 | Mehl, Micheal (Naval Research Laboratory) | A New Tight-Binding Total Energy Method for Solids (T) | |

2013 | Mehta, Abhijit (Duke University) | (T) | |

2013 | Mehta, Abhijit (Duke University) | Zigzag Phase Transition in Quantum Wires and Localization in Constrictions (T) | Slides |

2014 | Mele, Eugene (University of Pennsylvania) | Twist and Texture in Multilayer Graphene (T) | Slides |

2003 | Mele, Gene | Piezoelectric Effects in BN Tubes (T) | |

2003 | Mella, Massimo | Computing Accurate Forces in Quantum Monte Carlo Using Pulay's Corrections and Energy Minimisation (T) | |

2012 | Mendez Polanco, M. (University of Pennsylvania) | Adsorption of Alanine on Ferroelectric Surfaces (grad student prize) (P) | |

2013 | Mendez Polanco, Miguel Angel (University of Pennsylvania) | (T) | |

1989 | Methfessel, M | Full Potential LMTO (T) | |

1993 | Methfessel, Michael (Fritz-Haber, Berlin) | Forces in the Full-Potential LMTO method with application to Ti_8 C_12 (T) | |

2000 | Meunier, Vincent | Electronic Structure of Polychiral Carbon Nanotubes (P) | |

2000 | Meyer, Mernd | Design of Novel Ferroelectric Materials via Compositional Inversion Symmetry Breaking (P) | |

2009 | Militzer, B. (University of California at Berkeley) | High-temperature high-pressure properties of silica from quantum Monte Carlo (P) | |

1997 | Militzer, Burkhard (University of Illinois at Urbana-Champaign) | Path Integral Monte Carlo Simulations of Hydrogen (P) | |

2000 | Militzer, Burkhard (University of Illinois at Urbana-Champaign) | Path Integral Simulation of Hot, High Pressure Hydrogen (T) | |

2008 | Militzer, Burkhard (University of California at Berkeley) | First-Principles Simulations in Planetary Science (T) | Slides |

1990 | Mitas, Lubos (Illinois) | Nonlocal pseudopotentials and quantum Monte Carlo methods (T) | |

1993 | Mitas, Lubos (Illinois) | Quantum Monte Carlo of Nitrogen Systems (T) | |

2001 | Mitas, Lubos (NCSU) | Electronic structure of nanosystems by quantum Monte Carlo methods (T) | |

2004 | Mitas, Lubos (North Carolina State University) | Coupled Quantum Monte Carlo and Ab-Initio Molecular Dynamics Simulations (T) | |

2011 | Mitas, Lubos (North Carolina State U) | Quantum Monte Carlo: structure of many-body fermion nodes and spins as dynamical variables (T) | |

1995 | Miyamoto, Yoshiyuki (University of California at Berkeley) | Ab-initio and tight-binding studies of electronic properties of carbon and B-C-N tubules (T) | |

2002 | Miyamoto, Yoshiyuki (NEC Fundamental Research Lab) | TDDFT approach on ultra-fast dynamics triggered by electronic excitation (T) | |

1998 | Miyazawa, Hiromu (Hiroshima University) | FLAPW Calculation of Magneto-Optical Kerr Effect (P) | |

2012 | Modine, N. (Sandia National Laboratories) | Reconstruction and Disorder at Compound Semiconductor Surfaces (P) | |

2010 | Modine, N.A. (Sandia National Laboratories) | Implementation of the Optimized Effective Potential and Exact Exchange in Socorro (P) | |

2013 | Modine, Normand (Sandia National Laboratories) | Representing the Thermal State in Time-Dependent Density Functional Theory (P) | |

1998 | Molina, Luis M (Universidad de Valladolid) | Building Alkali-Lead Intermetallic Compounds from Clusters: Ab Znitio Modelling of the Transition from Molecules to Solids (P) | |

2009 | Morales, Miguel (University of Illinois at Urbana Champaign) | H+He mixtures; QBOX+QMC (T) | |

1999 | Moroni, Saverio (Trieste) | Reptation Quantum Monte Caslo (T) | |

2013 | Moroni, Saverio (International School for Advanced Studies, Italy) | Forces and Response Functions in QMC (T) | Slides |

2013 | Moroni, Saverio (International School for Advanced Studies, Trieste, Italy) | (T) | |

2005 | Mostofi, Arash (University of Cambridge) | ONETEP: Linear Scaling DFT with plane-waves: methods and applications (P) | |

2006 | Mostofi, Arash | ONETEP: Linear Scaling DFT with Plane-Waves- Mehods and Applications (P) | |

2007 | Mostofi, Arash | Electronic structure of DNA from maximally-localized Wannier functions (T) | |

2012 | Moussa, J. (Sandia National Laboratory) | Analysis of the Heyd-Scuseria-Ernzerhof Density Functional Parameter Space (P) | Slides |

2013 | Moussa, Jonathan (Sandia National Labs) | (T) | |

2011 | Murray, Chris (UPenn) | Building with artificial atoms: Emergent properties in multi-component nanocrystal superlattices (T) | |

2005 | Nakhmanson, Serge (Rutgers University) | Polarization enhancement in two- and three-component ferroelectric superlattices (P) | |

2004 | Nakhmanson, Serge M (North Carolina State University) | Design of New Ferroelectric Polymers through Computer Simulations (T) | |

2004 | Nardelli, M.B | Dissociation of Formaldehyde in Nanostructured Carbon Materials (P) | |

2004 | Nardelli, M.B | On-the-Fly Electronic Structure and Quantum Conductance of nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes (P) | |

2004 | Nardelli, M.B | Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? (P) | |

2004 | Nardelli, M.B | Properties of Interfaces Between metals and High-K Dielectrics (P) | |

1999 | Nardelli, Marco (North Carolina State University) | Electronic Transport From Localized Orbital Hamiltonians: Application to Carbon Nanotubes (T) | |

1997 | Nardelli, Marco Buongiorno (N Carolina State U) | Theory of Surfaces and Interfaces in Wide-Gap Nitrides (T) | |

2002 | Nardelli, Marco Buongiorno (North Carolina State University) | Polarization effects in nanotube structures (T) | |

1993 | Natoli, Vincent (Illinois) | Monte Carlo Studies of Solid Hydrogen (T) | |

2008 | Nduwimana, A (Clark Atlanta University) | Spatial charge confinement in core-shell nanowire heterostructures (P) | |

2006 | Nduwimana, Alexis (Georgia Institute of Technology) | Confinement and surface effects on the piezoelectric properties of ZnO and AlN nanowires (P) | |

2005 | Neaton, J (Lawrence Berkeley National Laboratory) | Correlation and electronic level alignment at metal-molecule interfaces: benzene on graphite (P) | |

2010 | Neaton, Jeff (Lawrence Berkeley National Laboratory, Department of Energy) | First-Principles Approaches to Charge Transport and Energy Conversion with Self-Energy Corrections (T) | |

2014 | Neaton, Jeff (University of California, Berkeley) | Excited States and Spectroscopy of Organic Semiconductors from First Principles: Methods and Applications (T) | |

2004 | Neaton, Jeffrey B (LBNL and U.C. Berkeley) | First-principles Studies of Electron Transport through Nanostructures and Molecules Using a Scattering State Approach (T) | |

2009 | Needs, R. (University of Cambridge) | High-temperature high-pressure properties of silica from quantum Monte Carlo (P) | |

2008 | Needs, Richard (University of St Andrews) | Predicting crystal structures by random searching (T) | Slides |

1996 | Needs, Richard J (Cambridge U) | Quantum Monte Carlo Calculations for Solids (T) | |

2013 | Nguyen, Huy (Reed College) | A pedagogical program in MATLAB for auxiliary-field quantum Monte Carlo (P) | |

2009 | Nguyen, Viet (Department of Chemistry, University of California, Davis) | ||

2012 | Nicklas, J. (Ohio State University) | Hybrid Density Functional Study of the Electronic Properties for (Hg,Cd)Te Systems (P) | |

2012 | Nicklas, J. (Ohio State University) | Hybrid Density Functional Study of the Electronic Properties for (Hg,Cd)Te Systems (P) | |

2004 | Nieminen, R.M | Multigrid Methods for Electronic Structure Calculations (P) | |

1995 | Nightingale, Peter (University of Rhode Island) | Many-body correlations and many-body wave functions: an approach using invariants (T) | |

2005 | Niu, Qian (University of Texas) | Berry phase and the anomalous Hall effect (P) | |

2005 | Niu, Qian (The University of Texas at Austin) | Berry phase and the anomalous Hall effect (T) | |

2008 | Niu, Qian (University of Texas) | Berry phase effects on electron properties (T) | Slides |

2014 | Niu, Qian (University of Texas at Austin) | Semiclassical dynamics of Bloch electrons to second order in electromagnetic fields (T) | Slides |

1990 | Norman, Mike (Argonne) | How to get band gaps for transition metal oxides (T) | |

1993 | Northrup, John (Xerox) | Electronic structure of a single layer of Si calculated with the GW approximation (T) | |

2005 | nu-ESPRESSO, (SISSA) | The nu-ESPRESSO deveplopment project (P) | |

2004 | Nunez, M | Properties of Interfaces Between metals and High-K Dielectrics (P) | |

2005 | Nunez, Matias (North Carolina State University) | Tuning the Schottky barrier height at interfaces between metals and crystalline oxides (P) | |

1997 | Nusterer, Ernst (IBM Zurich Research Lab) | Polar Molecules in Zeolite Catalysts: A PAW AB Initio Molecular Dynamics Study (96) (T) | |

2006 | Oganov, Artem (ETH Zurich) | Crystal structure prediction with ab initio evolutionary algorithms (T) | |

2004 | Ogut, S | Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces (P) | |

2004 | Ogut, S | ||

1996 | Ogut, Serdar (U Minnesota) | Defects and Energetics of Si Quantum Dots: A Real Space Approach (T) | |

2003 | Ogut, Serdar | Ab Initio Studies of Defects in Solids (T) | |

2009 | Ogut, Serdar (University of Illinois at Chicago) | Electronic and optical excitations in silver clusters and silicon nanoshells (T) | Slides |

2004 | Oleynik, I.I | Bound States of Tunneling Electrons in Molecular Wires (P) | |

2012 | Olsen, T. (Technical University of Denmark) | Accurate Correlation Energies from a Renormalized Adiabatic Local Density Approximation (P) | Slides |

1995 | Ordejon, Pablo (University of Illinois) | Linear Scaling Methods: The Path Towards Quantum Simulations in Very Large Systems (T) | |

1993 | Ortiz, Gerardo (Illinois) | 2-D Fermions in a magnetic field: The Fixed-Phase Method (T) | |

1999 | Ortiz, Gerardo (Los Alamos National Lab) | Weak Ferromagnetism in the Electron Gas (T) | |

1997 | Padilla, Jorge (Rutgers Univ) | Ab-lnitio study of BaTi03 and SrTi03 surfaces (P) | |

2004 | Pak, M.V | Application of the Nuclear-Electronic Orbital (NEO) Method to Proton Transfer Reactions: Electron-Proton Correlation Effects (P) | |

2004 | Papaconstantopoulos, D.A | Harrison's Tight-Binding Theory Revisited (P) | |

2013 | Papaconstantopoulos, Dimitris (George Mason University) | (T) | |

2009 | Pardo, V. (Department of Physics, University of California, Davis; Departamento de Fisica Aplicada, Universidadde Santiago de Compostela) | Tight-binding modeling and low-energy behavior of the semi-Dirac point (P) | |

2009 | Park, Cheol-Hwan (University of California, Berkeley) | First-principles calculation of many-body effects in graphene (T) | Slides |

2012 | Park, H. (Ohio State University) | Accurate Computational Studies of Carbon Doped Two-Dimensional Boron Nitride (P) | Slides |

2004 | Park, K | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory (P) | |

2012 | Park, K. (Virginia Tech) | Stability of Surface States of Topological Insulators upon Nonmagnetic Absorption (P) | |

2006 | Parker, William (The Ohio State University) | Testing Approximations in Quantum Mont Carlo on Silicon Single Self-interstitial Defects (P) | |

2008 | Parker, William (The Ohio State University) | New density functional and backflow transformation applied to Si interstitial defects (P) | |

2013 | Parker, William (Argonne National Laboratory) | (T) | |

2005 | Parker, Williams (The Ohio State University) | Diffusion Monte Carlo Study of Single-, Di- and Tri-Interstitials in Silicon (P) | |

1992 | Parr, R | Two new ideas in density functionals: (i) Conjointness between T[rho] and K[rho]; and (ii) Direct calculation of T[rho] (T) | |

1992 | Parrinello, M (IBM Zurich) | Large scale electronic structure calculations (T) | |

2009 | Pask, J.E. (Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore) | Origin of large moments in MnxSi1-x at small x (P) | |

1998 | Pask, John (University of California at Davis) | Local Real-Space Polynomial Basis for Electronic Structure Calculations: A Finite Element Approach (P) | |

2004 | Pasquarello, A | Hyper-Raman Spectra of Vitreous Silica from First Principles (P) | |

1993 | Pasquarello, Alfredo (IRRMA Lausanne) | Ab-Initio Molecular Dynamics for d-Electron System: Liquid Copper (T) | |

1996 | Pasquarello, Alfredo (IRRMA) | A First Principles Study of the Si-Si02 Interface: Relation Between Si 2p Core Level Shifts and Structure (T) | |

1999 | Pedersen, Mark (Naval Research Lab) | Electronic Structure, Magnetic Ordering and Spin-Orbit Couplingin Molecular Scale Magnets (T) | |

2004 | Pederson, M.R. | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory (P) | |

1989 | Pederson, Mark | Optimized localized orbitals (T) | |

2004 | Peles, A | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides (P) | |

1992 | Perdew, J (Tulane) | Generalized gradient approximation for exchange and correlation (T) | |

2004 | Perdew, J.P | Energies of Organic Molecules and Atoms in Density Functional Theory (P) | |

1999 | Perdew, John (Tulane University) | Jellium Surface Energy Revisited: Consistent Estimates from Density FunctionalTheory (T) | |

2004 | Perdew, John P (Tulane University) | Meta-Generalized Gradient Approximation: Third Rung on the Ladder of Density Functional Approximations (T) | |

2000 | Perpète, Eric | Large Vibrational Contributions to the Nonlinear Optical Properties of an Isolated Buckminsterfullerene Molecule (P) | |

2000 | Persson, Mats (Chalmers/Güteborg University) | Theory of Single Molecule Vibrational Spectroscopy and Microscopy (T) | |

1998 | Petersilka, Martin (Universität Würzburg) | Time-Dependent Density Functional Theory Within and Beyond Linear Response (P) | |

2005 | Petrosyan, A (Molecule Structure Research Center NAS of Armenia) | Electron density distribution in N-oxalyl-L-arginine (nola) crystal (P) | |

2008 | Petruzielo, F (LASSP) | Compact and accurate quantum Monte Carlo wave functions for first row atoms (P) | |

2012 | Petruzielo, F. (Cornell University) | Semistochastic Projection (P) | |

2005 | Pettifor, David (Oxford University) | Analytic bond-order potentials for modeling the growth of semiconductor films (T) | |

2010 | Petzold, V (Technical University of Denmark) | Estimating the error of a DFT calculation (T) | |

1997 | Pfrommer, Bernd (U Cal Berkeley) | Ab Initio Calculation of NMR Chemical Shifts in Solids (T) | |

2013 | Pham, Anh (University of California Davis) | (T) | |

2010 | Phillips, Jim (Rutgers University) | Beyond Nostalgia: Electronic Structure Concepts for the 21st Century (T) | |

1998 | Phillips, Robert (Brown) | Electronic Structure Without All of the Atoms: Linking Finite Elements and Quantum Mechanics (T) | |

2002 | Pickard, Chris J. (Cambridge University) | First principles theory of the EPR g-tensor in solids: defects in quartz (T) | |

2009 | Pickett, W. E. (Department of Physics, University of California, Davis) | Tight-binding modeling and low-energy behavior of the semi-Dirac point (P) | |

2004 | Pickett, W.E | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters (P) | |

2009 | Pickett, Warren (University of California, Davis) | Microscopic theory of many- electron behavior (P) | |

2009 | Pickett, Warren (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides (P) | |

2002 | Pickett, Warren E. (UC Davis) | Alkaline Earth Hexaborides: Whence the Ferromagnetism? (T) | |

2009 | Pickett, Warren E. (*Department of Physics, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure (P) | |

2009 | Pickett, Warren E. (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors (P) | |

2009 | Ping, Yuan (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods (P) | |

2004 | Plemmons, R | Optimization with Surrogates for Electronic-Structure Calculations (P) | |

2010 | Polanco, Miguel Angel Mendez (University of Pennsylvania) | Influence of polarization and chemical environment on the stability of Pt/PTO/Pt capacitors (P) | |

2004 | Pollmann, J | Dynamics of Excited Electronic States (P) | |

2013 | Poole, Tom (Imperial College London) | Accurate total energy derivatives from correlated sampling diffusion Monte Carlo calculations (P) | |

2004 | Posvyanskii, V.S | Bound States of Tunneling Electrons in Molecular Wires (P) | |

2004 | Prendergast, D | Optical Properties of Silicon Nanoparticles in the Presence of Water (P) | |

2006 | Prneda, Miguel (University of California, Berkeley) | Dynamics of wave packets under electric fields (P) | |

2008 | Prodan, Emil (Yeshiva University) | Tunneling conductance of molecular wires (T) | Slides |

2009 | Prodan, Emil (Yeshiva University) | Tunneling transport in molecular devices with semiconducting leads (P) | |

2012 | Punya, A. (Case Western Reserve University) | Valence Band Effective Hamiltonians in Nitride Semiconductors from QSGW Band Structures (P) | Slides |

2012 | Purwanto, W. (College of William and Mary) | Efficient, Pseudopotential-Free Auxiliary-Field Quantum Monte Carlo Calculations in Solids (P) | Slides |

2013 | Purwanto, Wirawan (College of William and Mary) | An auxiliary-field quantum Monte Carlo study of the chromium dimer (P) | |

2004 | Puska, M.J | Multigrid Methods for Electronic Structure Calculations (P) | |

2000 | Puzder, Aaron | Monte Carlo Study of the Exchange-Correlation Energy Density in Atomic Silicon (P) | |

1998 | Pykhtin and Lewis, Michael V. and Steven P (University of Pennsylvania) | Collective Motion and Structural Order in Adsorbate Vibrational Dynamics (P) | |

2013 | Qazilbash, Mumtaz (College of William and Mary) | Infrared Spectroscopy and Nanoscale Imaging of the Metal-Insulator Phase Transition in Vanadium Dioxide (T) | Slides |

2010 | Qi, Tingting (University of Pennsylvania) | Correlations between tetragonality, polarization, and ionic displacement in PbTiO3-derived ferroelectric perovskite solidsolutions (P) | |

2011 | Qian, Xiaofeng | Exploring quantum transport and chemical bonding using ab initio quasiatomic orbitals (T) | |

2012 | Quan, Y. (University of California Davis) | Formal Valence, d Occupation, and Charge-Order Transitions (P) | |

2013 | Quan, Yundi (University of California Davis) | Fine structures in electronic structure calculations (P) | |

1997 | Quandt, Alexander (University of Tuebingen) | (P) | |

2000 | Röthlisberger, Ursula | Overcoming the Time Scale Problem in Ab Initio Molecular Dynamics Simulations (T) | |

1997 | Rabe, Karin (Yale) | Ferroelectric Phase Transitions from First Principles (T) | |

1998 | Rabe, Karin (Yale University) | First-Principles Effective Hamiltonians for Ferroelectricity and Piezoelectricity (P) | |

1996 | Rabe, Karin M (Yale) | Anomalous Effective Charges and Far IR Optical Absorption of Intermetallic Semiconductors from First Principles (T) | |

1998 | Rabii, Sohrab University of Pennsylvania (Momentum Density in KxC60) | (P) | |

1998 | Ramer, Nicholas (U Penn) | Designed Nonlocal Pseudopotentials with Enhanced Transferability (T) | |

2006 | Ramprasad, Rampi (University of Connecticut) | The local dielectric permittivity in multi-component systems: Theory and Applications (T) | |

2010 | Ranjan, Vivek (North Carolina State University) | High Energy Density Storage in Ferroelectric Polymers (T) | |

1996 | Rapcewicz, Krzysztof (North Carolina State U) | A Consistent Methodology for Calculating Surface and Interface Energies (T) | |

1997 | Rapisarda, Francesco (Johannes Kepler U) | Diffusion Monte Carlo Study of the Phase Diagram of Coupled Electron-Electron and Electron-Hole Layers (T) | |

2012 | Rappe, A. (University of Pennsylvania) | Dirac Semimetal in Three Dimensions (T) | Slides |

1993 | Rappe, Andrew (Berkeley) | The Excitation Spectrum of the Fractional Quantum Hall Fluid (T) | |

2001 | Rappe, Andrew (UPenn) | Efficient Algorithms and Compact Wavefunctions for VQMC (T) | |

2013 | Rappe, Andy (University of Pennsylvania) | (T) | |

1997 | Rasamny, Marwan (University of Connecticut) | Interatomic Potentials via The Effective Action Formalism (P) | |

2012 | Rawal, T. (University of Central Florida) | Electronic and Optical Properties of Benzylpiperazine/CuI (111) System (P) | Slides |

1997 | Ray, John (Clemson University) | (P) | |

2013 | Rebola, Alejandro (University of Illinois at Chicago) | (T) | |

2008 | Reboredo, Fernando (Oak Ridge National Laboratory) | Fullerenes: a workbench for many-body theories benchmarks (T) | Slides |

2004 | Refson, K | Implementation of a Density Functional Perturbation Theory Algorithm within a Plane Wave Ab Initio Code (P) | |

2007 | Rehr, J.J (U. Washington) | Theory and Interpretation of Deep-core X-ray and Electron Energy Loss Spectra (T) | |

1989 | Rehr, John | LDA for quasiparticles (T) | |

1997 | Rehr, John (U Washington) | Real-Space Multiple Scattering Calculations of X-Ray Absorption Spectra (T) | |

2008 | Reining, Lucia (CNRS-Ecole Polytechnique) | Ab initio calculations of electronic response - ingredients, results and challenges (T) | Slides |

2011 | Reining, Lucia (Ecole Polytechnique) | Satellite structure in electronic spectra (T) | |

2000 | Remediakis, Ioannis | Ab Initio Structure and Electronic Proprties of Si(100) Using ACRES (P) | |

2004 | Resta, R | Longitudal Polarizability of Long Polymeric Chains: Quasi-One-Dimensional Electrostatics as the Origin of Slow Convergence (P) | |

2012 | Resta, R. (University of Trieste, Italy) | Topological Order in Electronic Wavefunctions (T) | Slides |

1993 | Resta, Rafaelle (SISSA Trieste) | Macroscopic electric polarization in density-functional theory: the Berry's phase approach (T) | |

1989 | Resta, Raffaele | Algorithms for Linear Response Functions (T) | |

1998 | Resta, Raffaele (U Trieste) | A Position Operator in Extended Systems (T) | |

2013 | Reyes-Lillo, Sebastian (Rutgers University) | High-throughput database search of antiferroelectric materials in ABX2 (P) | |

1989 | Reynolds, Peter | Core Damping (T) | |

2004 | Richardson, S.L | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory (P) | |

1998 | Richardson, Steven L (Howard University) | First-Principles Tight-Binding Calculation of the Structural and Electronic Properties of Zinc (P) | |

2000 | Richie, David | Self-Adaptive Wavelet-Based Electronic Structure Calculations (P) | |

2007 | Rinke, Patrick (Fritz-Haber-Institut) | "Exact-exchange based quasiparticle energy calculations applied to (transition) metal nitrides: ScN, InN and more. (T) | |

2009 | Rios, P. Lopez (University of Cambridge) | High-temperature high-pressure properties of silica from quantum Monte Carlo (P) | |

2009 | Rocca, Dario (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods (P) | |

2009 | Rocca, Dario (Department of Chemistry, University of California, Davis) | ||

2011 | Rocca, Dario (UC Davis) | Solution of the Bethe-Salpeter equation without empty electronic states (T) | |

2013 | Rodriguez-Vega, Martin (College of William and Mary) | Ground state of double layer graphene heterostructures in the presence of charged impurities (P) | |

2001 | Rogers, Christopher (UPenn) | A Geometric Formulation of Quantum Stress Fields in Density Functional Theory (T) | |

2000 | Rogers, Christopher L. | Geometric Formulation of Quantum Stress Fields (P) | |

1998 | Rohlfing, Michael (U Cal Berkeley) | The Role of Electron-Hole Interaction in Ab Iizitio Calculations of Optical Absorption Spectra (T) | |

2004 | Rohling, M | Dynamics of Excited Electronic States (P) | |

2004 | Rojas, M | Optimization with Surrogates for Electronic-Structure Calculations (P) | |

2000 | Roland, Christopher (North Carolina State University) | Theoretical Investigations of Quantum Transport through Carbon-Nanotube Devices (T) | |

2004 | Romero, N.A | C28-Derived Molecular Solids: Structure, Electron-Phonon Interaction and Doping (P) | |

2013 | Rong, Xi (Massachusetts Institute of Technology) | (T) | |

2013 | Rosenberg, Peter (College of William and Mary) | (T) | |

2013 | Rossi, Enrico (College of William and Mary) | (T) | |

2005 | Roundy, David (Cornell University) | Internal friction and the silicon divacancy (T) | |

2010 | Roy, Anindya (Rutgers University) | Theory of prospective tetrahedral ferroelectrics (P) | |

2012 | Ruan, W. (Georgia Institute of Technology) | Graphene Nanoribbons with a Magnetic Edge (P) | Slides |

2004 | Rudin, S | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum (P) | |

1998 | Rudin, Sven (Georgetown) | Patterns and Hierarchies in Expansions of Nonorthogonal Slater Determinants (T) | |

2008 | Rudin, Sven (Los Alamos National laboratory) | Hysteretic Phase Transition Predicted in Indium-Plutonium Alloy (P) | |

2009 | Rudin, Sven (Theoretical Division, Los Alamos National Laboratory) | The Self Consistent Ab Initio Lattice Dynamical method (P) | |

2009 | Rudin, Sven P. (Theoretical Division, Los Alamos National Laboratory) | Strong Anharmonicity Drives the W(001) Surface Phase Transition (P) | |

2013 | Rudin, Sven P. (Los Alamos National Lab) | (T) | |

2004 | Ruzsinsky, A | Energies of Organic Molecules and Atoms in Density Functional Theory (P) | |

2014 | Ruzsinszky, Adrienn (Temple University Philadelphia ) | Insight into Structural Phase Transitions from Density Functional Theory (T) | Slides |

2004 | Rydberg, H | Van der Waals Forces in Density Functional Theory (P) | |

1997 | Rydberg, Henrik (Materials and Surface Physics) | Monte Carlo Fermion Problem (P) | |

1998 | Sadd, Michael (Cornell University) | A Weighted Density Approximation for Chemistry (P) | |

2005 | Sai, Na (UC San Diego) | Approach to steady state and dynamical corrections to DFT-LDA conductance in nanoscale conductors (T) | |

1992 | Saito, S (NEC Res. Labs, Japan) | Density-density response function and one- electron Green's function in metal clusters (T) | |

2002 | Saito, Susumu (Tokyo Institute of Technology) | Superconductivity Revisited: FET vs. Chemical Doping into Fullerite (T) | |

2013 | Salam, Akbar (Wake Forest University) | Computational study of tautomerism and aromaticity in tropolone and its sulphur substituted analogues (P) | |

2012 | Saldana-Greco, D. (University of Pennsylvania) | Thermodynamic Stability of the CaMnO3 (001) Surface (P) | Slides |

2013 | Saldana-Greco, Diomedes (University of Pennsylvania) | Carrier Density Modulation in the Graphene/Ferroelectric Interface (P) | |

2008 | Salvetti, M | Strain-dependence of the superconducting critical temperature Tc in Al and Nb from first principles (P) | |

2012 | Samsonidze, G. (Robert Bosch LLC) | Transport Properties of Thermoelectric Materials from First Principles (P) | |

2011 | Samsonidze, Georgy (UC Berkeley) | Unoccupied continuum and resonant orbitals in GW quasiparticle calculations (T) | |

2000 | Sanchez-Portal, Daniel | Ab Initio Calculations of the Electronic Structure of Ca14MnBi11and Ba14MnBi11 (P) | |

1992 | Sankey, O (Ariz. State) | Approximate ab initio dynamics (T) | |

2004 | Santiso, E | Dissociation of Formaldehyde in Nanostructured Carbon Materials (P) | |

1997 | Satpathy, Sashi (University of Missouri) | (P) | |

2013 | Satta, Alessandra (CNR-IOM Cagliari) | Carboxyl groups on hydrated calcite from first principles (P) | |

2003 | Saven, Jeffery | Self-consistent Theories and Monte Carlo Methods With Applications to Designing and Sampling Protein Sequences (T) | |

1998 | Savin, Andreas (CNRS & U Pierre et Marie Curie) | CI and DF: Multi-Determinant Wave Functions and Short-Range Density Functionals (T) | |

2000 | Savrasov, Sergej (Rutgers University) | Electronic Structure Calculations with Dynamical Mean Field Theory (T) | |

2004 | Savrasov, Sergej Y (New Jersey Institute of Technology) | Electronic Structure Calculations with Dynamical Mean Field Theory (T) | |

2009 | Savrasov, Sergey (University of California, Davis) | First-principle simulation of Cerium compounds (P) | |

2009 | Savrasov, Sergey Y. (*Department of Physics, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure (P) | |

2009 | Savrasov, Sergey Y. (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors (P) | |

1993 | Scalettar, Richard (U.C. Davis) | Using a Novel Analytic Continuation Technique to Determine the Charge Transfer Gap of the Three Band Hubbard Model (T) | |

2002 | Scalettar, Richard T. (UC Davis) | Correlated Calculations for Realistic Systems: the Cerium Volume Collapse (T) | |

1992 | Scheffler, M (Fritz Haber Inst) | Alkali metal adsorption and diffusion on Al (T) | |

2004 | Scherlis, D | P-Stacking in Thiophene Oligomers as the Driving Force for Novel Electroactive Materials and Devices (P) | |

2005 | Scherlis, Damian | Multiplet splittings in organometallic compunds: a GGA+U approach (P) | |

2005 | Scherlis, Damian | Stacking of conjugated oligomers and polymers in vacuum and in solution from first-principles (P) | |

2004 | Schlegel, H.B | Time-Dependent Density Functional Theory for Studying the Energies and Lifetimes of Excited Adsorbate States on Metal Surfaces (P) | |

1992 | Schluter, M (AT&T Bell) | Superconductivity in C60 (T) | |

1990 | Schmidt, Kevin (Arizona State) | Correlated Wavefunction for the atoms He through Ne (T) | |

2001 | Schmidt, W. Gero (Uni. Jena) | Realistic Calculations of Surface Optical Properties: The Influence of Defects ,Self-energy and Excitonic Effects (T) | |

2004 | Schroder, E | Van der Waals Forces in Density Functional Theory (P) | |

1998 | Schultz, Peter (Sandia National Laboratory) | MPQuest: Massively Parallel Gaussian-Based DFT Code for Large Systems (P) | |

2006 | Schultz, Peter (Sandia National Laboratory) | Defect levels in semiconductors: Is the "band gap problem" truly a problem? (T) | |

2012 | Schwarz, K. (Cornell University) | Coupled Cluster Studies of Molecules in Condensed Matter Environments (P) | |

2010 | Schwarz, Kathleen (Cornell University) | Quantum Monte Carlo backflow calculations of benzene dimers (P) | |

2009 | Schwarz, Kathleen A. (Cornell University, Department of Chemistry and Chemical Biology) | Quantum Monte Carlo calculations of benzene dimers (P) | |

2011 | Scuseria, Gustavo (Rice U) | Symmetry breaking and restoration (T) | |

2005 | Scuseria, Gustavo E (Rice University) | New density functionals applied to old problems (T) | |

1998 | Seidl, Michael (Tulane University) | Strictly Correlated Electrons and the Correlation Energy in Real Systems (P) | |

2004 | Selloni, A | Reaction of Alkynes with H-Si(111): A Density Functional Theory Study (P) | |

2004 | Selloni, A | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways (P) | |

2004 | Selloni, A | Multilayer Water on Anatase (101) Surface: Adsorption Modes and Reactivity (P) | |

2014 | Selloni, Annabella (Princeton University) | TiO2/Ferroelectric Heterostructures as Polarization-Promoted Catalysts for Water Oxidation (T) | Slides |

1997 | Sevilla, Elena (University of Connecticut) | Total Energies of Zirconia (P) | |

2012 | Shah, S. (University of Central Florida) | Self-Diffusion of Ag, Cu, and Ni Islands on Surfaces: An Application of SLKMC-II (P) | Slides |

1998 | Shah, Vaishali (Arnes Laboratory) | Ab initio Density Based Molecular Dynamics Study of Small Clusters (P) | |

2010 | Sharifzadeh, Sahar (Lawrence Berkeley National Laboratory, Department of Energy) | First-principles study of the electronic structure of organic semiconductors (P) | |

2011 | Sharma, Sangeeta (MPI-Halle) | Treatment of strongly correlated systems within the framework of reduced density matrix functional theory (T) | |

2009 | Shaughnessy, M. (Department of Physics, University of California, Davis) | Origin of large moments in MnxSi1-x at small x (P) | |

2012 | Shepherd, C J. (University of Cambridge, UK) | The Homogeneous Electron Gas: Beyond Fixed Nodes (P) | Slides |

2012 | Sheppard, D. (Los Alamos National Laboratory) | A Generalized Solid-State Nudged Elastic Band Method (T) | Slides |

2013 | SHI, HAO (The College of William and Mary) | Recent developments in auxiliary-field quantum Monte Carlo: symmetry and constraint release (P) | |

2004 | Shi, L | Harrison's Tight-Binding Theory Revisited (P) | |

2012 | Shih, B. (State University of New York at Buffalo) | Screened Coulomb and Exchange Parameters of Localized Electrons in the Self-Consistent Constrained RPA (P) | |

2010 | Shih, Bi-Ching (University at Buffalo) | Screened Coulomb interactions between localized electrons in solids (P) | |

2010 | Shih, CK (University of Texas at Austin) | Quantum size effects in metallic ultra-thin films: surface energy, workfunction and superconductivity (T) | |

2005 | Shin, Daejin (Arizona State University) | Fixed-phase path integral monte carlo simulations of quantum dots in magnetic fields (P) | |

2005 | Shin, Young-Han (University of Pennsylvania) | Nucleation and growth mechanism of ferroelectric domain-wall motion (P) | |

1989 | Shirley, Eric | Extended Norm-Conserving Pseudopotentials (T) | |

1990 | Shirley, Eric (Illinois) | Quasiparticles and pseudopotentials__ (T) | |

1993 | Shirley, Eric (U.C. Berkeley) | Electron Excitations in Solid Undoped C60 (T) | |

1997 | Shirley, Eric (NIST) | Modeling Core-Hole Effects in X-Ray Absorption and Resonance Fluorescence (T) | |

1998 | Shirley, Eric (National Institute of Standards and Technology) | Optimal Basis Sets for Brillouin-Zone Sampling (P) | |

2000 | Shirley, Eric | A Model Dielectric Function with Improve Local-Field Effects (P) | |

1997 | Shumway, John (University of Illinois at Urbana-Champaign) | Quantum Monte Carlo Calculations on Quantum Dots (P) | |

1998 | Shumway, John (University of Illinois at Urbana-Champaign) | Path Integral Monte Carlo Study of an Electron-Hole Plasma (P) | |

2003 | Shumway, John | Path Integral Monte Carlo Methods for Quantum Dots (T) | |

2005 | Shumway, John (Arizona State University) | Path integral Monte Carlo simulations of nanowires and quantum point contacts (P) | |

1992 | Silvestrelli, P (SISSA) | Auxiliary field QMC for continuous systems (T) | |

2012 | Singh, A. (Cornell University) | Molecular Dynamics Study of Ripples in Graphene and Bilayer Graphene (P) | Slides |

2013 | Singh, Arunima (Cornell University) | Computational synthesis of single-layer III-V materials (P) | |

1992 | Singh, D | Attaining Car-Parrinello Scaling in Mixed Basis and LAPW Electronic Structure Methods (T) | |

1998 | Singh, David (Naval Research Lab) | The Weighted Density Approximation: Theory, Algorithms, and Applications (T) | |

2001 | Singh, David | Lattice Distortions and Local Structure in Piezoelectric Pb(ZrTi)O3 Alloys (T) | |

2009 | Singh, R. R. P. (Department of Physics, University of California, Davis) | Tight-binding modeling and low-energy behavior of the semi-Dirac point (P) | |

2005 | Sit, P | Electron-transfer diabatic free-energy surfaces from first-principles molecular dynamics (P) | |

2004 | Sit, P.H.-L | Liquid Water, Solvated Ions, and Electron-Transfer Reorganization Energies from First-Principles Molecular Dynamics (P) | |

1990 | Smargiassi, Enrico (Oxford) | Calculations of free-energies (T) | |

2009 | Snow, Ryan (Department of Physics, University of California, Davis) | Origin of large moments in MnxSi1-x at small x (P) | |

2000 | Soininen, Aleksi | Core Hole - Electron Interaction In Inelastic X-Ray Scattering (P) | |

1998 | Soler, José (U Autónoma de Madrid) | SIESTA: A Versatile Program for Self-consistent Density Functional Order-N Calculations (T) | |

1989 | Soler, Jose | Calculation of Forces in LAPW (T) | |

2012 | Soluyanov, A. (Rutgers University) | First-Principles Calculation of Topological Invariants (T) | Slides |

2010 | Soluyanov, Alexey (Rutgers University) | Wannier representation of Z2 topological insulators (P) | |

2008 | Sorella, Sandro (SISSA) | Recent progress with Lattice Regularized Diffusion Monte Carlo (T) | Slides |

2009 | Sorella, Sandro (SISSA, Trieste, Italy) | The nature and strength of inter-layer bonding in graphite (P) | |

2011 | Sorella, Sandro (SISSA, Trieste, IT) | Efficient calculation of forces by quantum Monte Carlo (T) | |

2013 | Sorella, Sandro (International School for Advanced Studies , Italy) | Spin Liquid Phases in Strongly Correlated Lattice Models (T) | Slides |

2013 | Sorella, Sandro (SISSA) | (T) | |

2009 | Souvatzis, A. (Theoretical Division, Los Alamos National Laboratory) | Strong Anharmonicity Drives the W(001) Surface Phase Transition (P) | |

1998 | Souza, Ivo (University of Illinois at Urbana-Champaign) | Polarization Effects and Strong Infra- Red Absorption in Compressed Molecular Hydrogen (P) | |

2000 | Souza, Ivo | Maximally-localized Wannier Functions in Compressed Molecular Hydrogen (P) | |

2000 | Souza, Ivo (University of Illinois at Urbana-Champaign) | Polarization and Localization in Insulators: Generating Function Approach (T) | |

2002 | Souza, Ivo (Rutgers University) | First-Principles Approach to Insulators in Finite Electric Fields (T) | |

2006 | Souza, Ivo (UC Berkeley) | Wannier interpolation for calculation of anomalous Hall conductivity in ferromagnets (T) | |

2004 | Spaldin, N.A | First-Principles Prediction of Magnetoelectric Switching in BiFeO3 (P) | |

2009 | Spanu, Leonardo (Department of Chemistry, University of California, Davis) | The nature and strength of inter-layer bonding in graphite (P) | |

2004 | Spataru, Catalin (U.C. Berkeley) | Non-equilibrium Quasiparticle Spectrum of Highly Irradiated Semiconductors (T) | |

2009 | Spataru, Catalin (Sandia National Laboratory) | Developments in GW and nonequilibrium transport theory (T) | |

1997 | Sprik, Michiel (IBM Zurich) | Ab Initio Molecular Dynamics Simulation of Chemical Reactions (T) | |

2013 | Srnec, Matthew (Duquesne University) | (T) | |

2000 | Städele, Martin (University of Illinois at Urbana-Champaign) | Density-Functional Calculations with Exact Exchange (T) | |

2000 | Staunton, Julie B (University of Warwick) | Spin Fluctuations in Nearly Magnetic Metals from ab-initio Dynamical Spin Susceptibility Calculations (T) | |

1990 | Stechal, Ellen (Sandia) | X-ra absorption in one-band Hubbard model for cuprates (T) | |

1993 | Stechel, Ellen (Sandia) | N-Scaling Algorithm for Density Functional Calculations of Metals and Insulators (T) | |

1995 | Steiner, Matthew (The Ohio State University) | Some advances in CI calculations: Partitioning and State-Selection (T) | |

2006 | Stengel, Massimiliano (University of California-Santa Barbara) | Origin of the dielectric dead layer in nanoscale capacitors (T) | |

2009 | Stengel, Massimiliano (University of California, Santa Barbara) | Electric displacement as the fundamental variable in electronic- structure calculations (T) | Slides |

1997 | Stephan, Uwe (Ohio University) | (P) | |

1998 | Stephan, Uwe (UIUC) | Variational vs Projection Techniques -How Efficient and How Accurate Are Linear-Scaling Schemes? (T) | |

1997 | Stiles, Mark (National Institute of Standards and Technology) | Conjugate Gradient Energy Minimization for Metallic Systems (P) | |

1999 | Strechel, Ellen (Ford Motor Co) | Real-Space (or Gaussian-based), Wannier-like Non-orthogonal Orbitals in Linearscaling, Density-functional Calculations (T) | |

2008 | Subedi, Alaska (University of Tennesee) | Bonding in Zintl phase hydrides: Density functional calculations for SrAlSiH, SrAl2H2, SrGa2H2 and BaGa2H2 (P) | |

2010 | Subotnik, Joe (University of Pennsylvania) | The initial and final states of electron and energy transfer processes. (T) | |

1990 | Sullivan, Dan (N. Carolina) | Real-Space iterative electronic structure calculations: multigrid- based approach (T) | |

2004 | Sumanasekera, G | A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures (P) | |

2013 | Sun, Qiming (Chemistry department, Princeton university) | (T) | |

2012 | Sundararaman, R. (Cornell University) | A Framework to Generalize Polarizable Continuum Models to Capture the Non-Local Dielectric Response of Solvents (grad student prize) (P) | Slides |

2013 | Sundararaman, Ravishankar (Cornell University) | Nonlocal Polarizable Continuum Models from Joint Density-Functional Theory (T) | Slides |

2013 | Sundararaman, Ravishankar (Cornell University) | (T) | |

1993 | Surh, Michael (Lawrence Livermore) | Phase Transitions in Solid Molecular Hydrogen (T) | |

1990 | Svane, Axel | Self-interaction correction calculations of transition metal oxides (T) | |

2004 | Swalina, C | Application of the Nuclear-Electronic Orbital (NEO) Method to Proton Transfer Reactions: Electron-Proton Correlation Effects (P) | |

2013 | Swartz, Charles (Temple University) | Ab initio studies of ionization potentials of hydrated hydroxide and hydronium (P) | |

1998 | Tackett, Alan (Wake Forest University) | Real Space Implementation of the Projector Augmented Wave Method (P) | |

2000 | Tackett, Alan | Calculation of Selected Eigenvalues using a Jacobi-Davidson Solver (P) | |

2013 | Taherinejad, Maryam (Rutgers University) | (T) | |

2013 | Takenaka, Hiroyuki (University of Pennsylvania) | (T) | |

1992 | Takeuchi, N (SISSA) | Large reconstructions and disordering of Ge (111) (T) | |

2004 | Takeuchi, N | Reaction of Alkynes with H-Si(111): A Density Functional Theory Study (P) | |

2008 | Tang, Hui (Yale University) | Buckling of Boron Sheets and Nanotubes: A First Principle Study (P) | |

2010 | Tang, Hui (Yale University) | Self-doping in boron nanostructures: A route to structural design of metal boride nanostructures (P) | |

2004 | Tang, P | Comparison of the Electronic Structures of Three Phases of FePO4 (Olivine, Quartz, and CrVO4) (P) | |

2005 | Tangney, Paul (Lawrence Berkeley National Laboratory) | Velocity dependence of sliding friction between concentric nanotubes (P) | |

2004 | Tao, J | Energies of Organic Molecules and Atoms in Density Functional Theory (P) | |

2014 | Tao, Jianmin (University of Pennsylvania) | Modeling Dielectric Response for Accurate Adsorption Energies (T) | Slides |

1989 | Tarnow, Eugen | Total Energy minimizations (T) | |

2004 | Tchernatinsky, A | A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures (P) | |

1999 | Terakura, Kiyoyuki (Tsukuba) | Large Capability and 'Incapability of the Present ab initio Calculations in the Context of Transition-Metal Oxides (T) | |

2002 | Terakura, Kiyoyuki (Research Institute for Computational Sciences (RICS), Japan) | Attempts for Large-Scale Ab Initio Electronic Structure Calculations (T) | |

1999 | Terelli, Tommaso (UIUC) | New Insights from Quantum Monte Carlo Jahn-Teller vs. Peierls Effect in Carbon Rings and Stability of High Energy Storage Nitrogen Molecules (T) | |

2013 | Theisen, Rebekah (Arizona State University) | (T) | |

2005 | Thompson, Scott (University of Georgia) | A Theoretical Study of Copper Adsorption on the (110) Surface of TiO2 (P) | |

2005 | Thonhauser, Timo (Rutgers University) | Orbital Magnetization in Periodic Systems (T) | |

2006 | Thonhauser, Timo (Rutgers University) | Churning the Chern Numbers: An Investigation of the Insulator/Chern-Insulator Transition (P) | |

2013 | Thornton, Scott (University of Tennessee) | (T) | |

2004 | Thygesen, K.S | Partly Occupied Wannier Functions (P) | |

2003 | Tiago, Murilo | Effects of Semicore States on the Quasiparticle Energy Band Structure of Si, Ge, and GaAs (T) | |

2006 | Tiago, Murilo L (The University of Texas at Austin) | Optical and electronic excitations in nanosystems from first-principles Green's function methods (T) | |

2004 | Tilocca, A | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways (P) | |

2004 | Tilocca, A | Multilayer Water on Anatase (101) Surface: Adsorption Modes and Reactivity (P) | |

2010 | Tipton, Will (Cornell University) | Quantum Monte Carlo calculations of defects in ZnO (P) | |

2013 | Topsakal, Mehmet (University of Minnesota) | (T) | |

2012 | Torrent, M. (CEA, France) | Dense Hydrogen by First-Principles Path-Integral Molecular Dynamics: Structure of Phase II, Melting Curve, and Beyond (T) | Slides |

2004 | Torsti, T | Multigrid Methods for Electronic Structure Calculations (P) | |

2006 | Toulouse, Julien (Cornell University) | Multi-configurational density functional theory by decomposition of the electron-electron interaction into long-range and short-range contributions (T) | |

2009 | Toulouse, Julien (Université Pierre et Marie Curie, France) | Quantum Monte Carlo calculations of benzene dimers (P) | |

2009 | Towler, M. (University of Cambridge) | High-temperature high-pressure properties of silica from quantum Monte Carlo (P) | |

2002 | Trave, Andrea (Princeton University) | Atomistic mechanisms of the pressure-induced collapse of quartz from first-principle simulations (T) | |

2006 | Trimarchi, Giancarlo (National Renewable Energy laboratory) | Determination of crystal structure by evelutionary algorithms (P) | |

2005 | Trinkle, D (Air Force Research Laboratory and The Ohio State University) | Martensitic phase transitions in Titanium at the atomic length scale (P) | |

2004 | Trinkle, D.R | The Lattice Green Function for Phonons: Decoupling Short and Long Range Contributions (P) | |

2004 | Trinkle, D.R | ||

1998 | Trinkle, Dallas (Ohio State University) | Interstitials in the Si (113) Surface (P) | |

2000 | Trinkle, Dallas | Modeling the hcp to omega Phase Transition in Titanium (P) | |

2003 | Trinkle, Dallas | Atomistic Mechanisms of Martensitic Phase Transformation: Titanium HCP to Omega (T) | |

2007 | Trinkle, Dallas (U. Illinois Urbana-Champaign) | Material strength from first principles: Electronic structure and the solute/dislocation interaction (T) | |

2009 | Trinkle, Dallas R. (University of Illinois at Urbana-Champaign) | Application of Energy Density Method for Crystalline Defects (P) | |

2009 | Trinkle, Dallas R. (Department of Materials Science and Engineering, Univ. of Illinois) | Mg solid solution strengthening from first principles (P) | |

2013 | Triola, Christopher (College of William and Mary) | Screening and Collective Modes of Gapped Bilayer Graphene (P) | |

1989 | Trivedi, Nandini | GFMC calculations of the Heisenberg model (T) | |

2004 | Trout, B.L | A Super-Linear Minimization Scheme for the Nudged Elastic Band Method (P) | |

2004 | Tsemekhman, Kiril (University of Washington) | Self-Consistent Implementation of Self-Interaction Corrected Density Functional Theory to Confined and Extended Systems (T) | |

1995 | Tuckerman, Mark (University of Pennsylvania) | New molecular dynamics techniques for integrating the Car-Parrinello equations of motion (T) | |

2004 | Tulip, P.R | Implementation of a Density Functional Perturbation Theory Algorithm within a Plane Wave Ab Initio Code (P) | |

2004 | Tully, J.C | ||

1997 | Tully, John (Yale) | Molecular Dynamics with Quantum Transitions (T) | |

2003 | Uberuaga, Blas Pedro | Accelerated Dynamics Methods (T) | |

2004 | Umari, P | Hyper-Raman Spectra of Vitreous Silica from First Principles (P) | |

2005 | Umari, P | Dielectric Response of Periodic Systems from Quantum Monte Carlo Calculations (P) | |

2006 | Umari, Paolo (SISSA) | Linear and non-linear dielectric response of periodic systems from quantum Monte Carlo (T) | |

2009 | Umari, Paolo (CNR-INFM DEMOCRITOS National Simulation Center) | GW from valence states only; DFT & MBPT (T) | |

2003 | Umemoto, Koichiro | Amorphization and Other Pressure Induced Anomalies in H2O Ice (T) | |

2005 | Umriar, Cyrus (Cornell University) | Energy and variance optimization of many-body wave functions (P) | |

2004 | Umrigar, C.J | Quantum Monte Carlo Study of Planar Quantum Dots in Magnetic Fields (P) | |

2004 | Umrigar, C.J | Diffusion Monte Carlo for High-Pressure Silicon Phases (P) | |

1989 | Umrigar, Cyrus | Determination of Wavefunctions with Quantum Monte Carlo (T) | |

1990 | Umrigar, Cyrus (Cornell) | Accelerated Variational Monte Carlo methods (T) | |

1993 | Umrigar, Cyrus (Cornell) | Comparison of Exact and Approximate Density Functionals: a Quantum Monte Carlo Study (T) | |

2009 | Umrigar, Cyrus (Cornell University, Department of Physics) | Quantum Monte Carlo calculations of benzene dimers (P) | |

2013 | Umrigar, Cyrus (Cornell University) | Semistochastic Quantum Monte Carlo -- A hybrid of Exact Diagonalization and QMC methods (T) | Slides |

2013 | Umrigar, Cyrus (Cornell University) | (T) | |

2006 | Umrigar, Cyrus J (Cornell University) | Systematic elimination of fixed-node error by optimiziation of nodes of many-body wavefunction (T) | |

2004 | Valone, S.M | Ensemble Density Functional Theory for Multiscale Dynamical Potentials (P) | |

2013 | van de Walle, Chris (University of California at Santa Barbara) | Complex Oxide Interfaces (T) | Slides |

2013 | Van de Walle, Chris (University of California, Santa Barbara) | (T) | |

2005 | van Faassen, Meta (Rutgers University) | Excitation response properties of polymers and molecules using time-dependent current-DFT (P) | |

2001 | van Schilfgaarde, Mark (Sandia) | GW Method Based on the Full-Potential LMTO Method (T) | |

2007 | Van Schilfgaarde, Mark (Arizona State U) | Quasiparticle Self-Consistent GW Theory (T) | |

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2011 | Vanderbilt, David (Rutgers U) | Orbital magnetoelectric effects and topological insulators (T) | |

2013 | Vanderbilt, David (Rutgers University) | (T) | |

2007 | Varga, Kalman (Vanderbilt U) | Quantum transport calculations with source and sink potentials (T) | |

1999 | Vasiliev, Igor (University of Minnesota) | Time Dependent LDA Computing the Optical Properties of Clusters (T) | |

2002 | Ventra, Massimiliano Di (Virginia Tech) | Transport in Nanoscale Conductors from First Principles (T) | |

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1997 | Vignale, Giovanni (U Missouri Columbia) | Superconductivity in Electron-Hole Double Layers (T) | |

2014 | Vignale, Giovanni (University of Missouri) | Derivation of effective spin-orbit Hamiltonians and spin lifetimes (T) | |

2012 | Virgus, Y. (College of William and Mary) | Many-Body Study of Cobalt Adatoms Adsorbed on Graphene (P) | |

2013 | Virgus, Yudis (College of William and Mary) | (T) | |

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2014 | Wagner, Lucas (University of Illinois at Urbana-Champaign) | Directly simulating electron correlations in ab-initio models of strongly interacting materials (T) | |

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1998 | Walter, Eric (University of Pennsylvania) | Thermodynamic and Kinetic Effects in the Saturation Limit of Oxygen on Rhodium (111) (P) | |

2006 | Walter, Eric (College of William and Mary) | Hartree-Fock Pseudopotentials within the Opium Package (P) | |

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2013 | Walter, Eric J. (College of William and Mary) | (T) | |

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2013 | Wang, C. Z. (Ames Laboratory) | (T) | |

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2013 | Wang, Fenggong (University of Pennsalvania) | (T) | |

2005 | Wang, Haitao (Cornell University) | Hartree-Fock calculation of molecular wires via non-equilibrium Green's function approach (P) | |

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1998 | Wang, Wei (Ohio State University) | Hyperdynamics Calculation on the Si (100) Surface (P) | |

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1998 | Wang, Yang (Pittsburgh Supercomputer Center) | Numerical Approach to Multiple Scattering Theory (P) | |

2013 | Wang, Yun-Peng (University of Florida) | Electronic Structure and Transport at Silicene-Ag Interface (P) | |

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2010 | Weaver, Kendra Letchworth (Cornell University) | Joint Density Functional Theory: An Approach to Ab-Initio Continuum Solvation (P) | |

1997 | Wei, Chengyu (University of Pennsylvania) | Structural and Vibrational Properties of the Copper (211) Stepped Surface (P) | |

2004 | Wei, S-H | A Calculated Spin-Orbit Splitting of All Diamond-Like and Zinc-Blende Semiconductors: Effects of p1/2 Local Orbitals and Chemical Trends (P) | |

1996 | Wei, Siqing (Georgia Tech) | Wavelets in Self-consistent Electronic Structure Calculations (T) | |

2010 | Wei, Suhuai (National Renewable Energy Laboratory) | U.S. Department of Energy (T) | |

1998 | Wei and Mele, Chengyu and Eugene J (University of Pennsylvania) | Field-Induced Force and Stress at Copper Surfaces (P) | |

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2005 | Welch, Erik (The Ohio State University) | Anharmonic effects in self-diffusion coefficients of Nickel (P) | |

2012 | Wentzcovitch, R. (University of Minnesota) | Spin Crossover Systems in the Deep Mantle (T) | Slides |

2003 | Wentzcovitch, Renata | Quasiharmonic thermodynamic properties of minerals (T) | |

1996 | Wentzcovitvh, Renata M (U Minn) | Pressure Induced Amorphization in Bas: A Possible Inhibited Dissociation (T) | |

1992 | Wentzcowitz, R (SUNY, Stonybrook) | First Principles Molecular Dynamics with Variable Cell Shape (T) | |

1992 | Wenzel, W (Ohio State) | Basis set reduction in Hilbert space (T) | |

2008 | Werner, Philipp (Columbia University) | Diagrammatic Monte Carlo simulation of quantum impurity models (T) | Slides |

1989 | White, Steve | New developments in fermion Monte Carlo (T) | |

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1999 | White, Steven (University of California, Irvine) | The Density Matrix Renormalization Group for O(N) Density Functional Calculations and for Quantum Chemistry (T) | |

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1998 | Wilkens, Tim (University of Illinois at Urbana-Champaign) | Using QMC to Measure the Polarization of Extended Many Body Insulating Systems (P) | |

2000 | Wilkens, Tim | A Quantum Monte Carlo Study of the One-Dimensional Ionic Hubbard Model (P) | |

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2004 | Wilkins, J.W | ||

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2004 | Wilkins, J.W | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects (P) | |

2009 | Wilkins, J.W. (Ohio State University) | High-temperature high-pressure properties of silica from quantum Monte Carlo (P) | |

2004 | Williamson, A.J | Optical Properties of Silicon Nanoparticles in the Presence of Water (P) | |

2002 | Williamson, Andrew (Lawrence Livermore National Laboratory) | Quantum Monte Carlo Simulations of Semiconductor Nanostructures (T) | |

2014 | Wilson, Angela (University of North Texas) | Methodological Considerations for Electronic Structure and Energetics on the Molecular Scale (T) | |

1992 | Wimmer, E (Biosym) | Chemical Energetics with DFT (T) | |

1999 | Wolvertson, Chris (Ford) | Large-Scale (100,000 atom) Coherent Alloy Morphologies from First Principles (T) | |

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2005 | Wood, Brandon | Dynamics and thermodynamics of superionic materials: the case of alpha-AgI (P) | |

2006 | Wood, Brandon | A first-principles molecular dynamics study of hydrogen diffusion in select fuel-cell materials (P) | |

2004 | Woodward, C | ||

2003 | Woodward, Chris | Flexible Ab Initio Boundary Conditions: Simulating Isolated Dislocations in Metals (T) | |

2013 | Wright, Alan F. (Sandia National Laboratories) | (T) | |

2008 | Wu, Henry (UIUC) | Cu/Ag EAM potential optimized for heteroepitaxial diffusion from ab initio data (P) | |

2013 | Wu, Ruqian (University of California at Irvine) | Generating Topological Insulator Gap in Graphene with Heavy Adatoms (T) | Slides |

2013 | Wu, Ruqian (University of California, Irvine) | (T) | |

2004 | Wu, S.Y | ||

2006 | Wu, Xifan (Rutgers University) | Wannier-based definition of layer polarizations in perovskite superlattices (P) | |

2009 | Wu, Xifan (Princeton University) | Order-N method of exact exchange in extended insulating systems and its applications (T) | |

2009 | Wu, Yuning (Quantum theory project, University of Florida) | Comparative study of metal clusters by quantum Monte Carlo method (P) | |

2009 | Wu, Z. (University of California at Berkeley) | High-temperature high-pressure properties of silica from quantum Monte Carlo (P) | |

2012 | Wysocki, A. (University of Nebraska-Lincoln) | Microscopic Origin of the Structural Phase Transitions at the Cr2O3 (0001) Surface (P) | Slides |

2012 | Xian, L. (Georgia Institute of Technology) | Wave Packet Dynamics in Twisted Bilayer Graphene (P) | |

2010 | Xian, Lede (Georgia Tech University) | Coupled Dirac Fermions and Neutrino-like Oscillations in Twisted Bilayer Graphene (P) | |

2013 | Xian, Lede (Georgia Tech) | Coupled Dirac Fermions and Neutrino-like Oscillations in Twisted Bilayer Graphene (P) | |

2008 | Xu, Xiao (Wake Forest University) | Projector Augmented Wave Formulation of Optimized Effective Potential Density Functional Theory - PAW-OEP (P) | |

2010 | Xu, Xiao (Wake Forest University) | Projector Augmented Wave (PAW) Implementation of Hartree-Fock Formalism (P) | |

2012 | Yan, J. (Towson University) | Optical Phonon Anomaly in Bilayer Graphene with Ultrahigh Carrier Densities (P) | Slides |

2006 | Yan, Jia-An (Georgia Institute of Technology) | Quantum Size Effect in the Electronic Properties of Silicon Nanowires (P) | |

2005 | Yanai, Takeshi (Cornell University) | Canonical mean field theory (P) | |

2005 | Yanai, Takeshi (Oak Ridge National Laboratory) | Multiresolution quantum chemistry in multiwavelet bases (T) | |

2013 | Yang, ChangMo (University of Illinois) | (T) | |

2013 | Yang, Jing (University of Pennsylvania) | (T) | |

2004 | Yang, L | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides (P) | |

2004 | Yang, L | Lattice Vibrations of Silicon Nanowire [110] (P) | |

2009 | Yang, L.H. (Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore) | Origin of large moments in MnxSi1-x at small x (P) | |

2005 | Yang, Li (Georgia Tech) | Exitonic and optical absorption of the silicon nanowire (P) | |

2006 | Yang, Li (Georgia Institute of Technology) | Electronic Structure of Core-Shell Semiconductor nanowires (P) | |

2008 | Yang, Li (University of California at Berkeley) | GW-BSE Calculation of the Optical Response of Spin Polarized Materials and Nanostructures (T) | Slides |

2010 | Yang, Li (Washington University) | Quasiparticle energy and band offsets of monolayer of molybdenum and tungsten chalcogenides (P) | |

2013 | Yang, Li (Washington University) | Quasiparticle energy and band offsets of monolayer of molybdenum and tungsten chalcogenides (P) | |

1990 | Yang, Weitao (Duke) | Direct calculation of electron density in density-functional theory (T) | |

2004 | Yang, Weitao (Duke University) | Potential Functionals: Solution to the v-representability Problem and Theoretical Foundation for the Optimized Effective Potential in Density Functional Theory (T) | |

2009 | Yang, Weitao (Duke University) | Insights and Progress in Density Functional Theory (T) | |

2013 | Yao, Yongxin (Ames Laboratory-US DOE) | (T) | |

2010 | Yasi, Joseph (University of Illinois) | Mg prismatic and basal dislocation/solute interactions from rst principles (P) | |

2009 | Yasi, Joseph A. (Department of Physics, Univ. of Illinois, Urbana-Champaign) | Mg solid solution strengthening from first principles (P) | |

2006 | Yates, Jonathan (Lawrence Berkeley National Laboratory) | Probing the ab-initio Fermi surface efficiently using Wannier interpolation (P) | |

2013 | Ye, Meng (Rutgers, the State University of New Jersey) | First-principles study of the dynamical magnetic charge tensor (P) | |

2004 | Yildirim, T | Interplay Between Structure and Magnetism in Se1__xTexCuO3 Alloys (P) | |

2004 | Yildirim, T | ||

2009 | Yin, Quan (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides (P) | |

2009 | Yin, Quan (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors (P) | |

2009 | Yin, Zhiping (University of California, Davis) | Microscopic theory of many- electron behavior (P) | |

2009 | Yin, Zhiping (*Department of Physics, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure (P) | |

2009 | Yin, Zhiping (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors (P) | |

2013 | Yin, Zhiping (Physics Department, Rutgers University) | (T) | |

2013 | Yin, Zhiping (Rutgers University) | DFT+DMFT to Correlated Electronic Structures: Recent Developments and Applications to Iron-based Superconductors (T) | Slides |

2009 | Ylvisaker, Erik (University of California, Davis) | Valence transition and charge self-consistency in LDA+DMFT (T) | |

2009 | Ylvisaker, Erik (University of California, Davis) | Microscopic theory of many- electron behavior (P) | |

2009 | Ylvisaker, Erik (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides (P) | |

1996 | York, Darrin M (Harvard) | Quantum Mechanical Study of Aqueous Polarization Effects on Biological Macromolecules (T) | |

2010 | Young, Steve (University of Pennsylvania) | Bulk photovoltaic effect: Nonlinear Optical Contributions (T) | |

2013 | Young, Steve (University of Pennsylvania) | (T) | |

2000 | Yourdshahyan, Yashar | Structural Studay of Alkane Thiols Self-Assembled on Au(111) Surface (P) | |

2008 | Yu, Liping (North Carolina State University) | Local dielectric permittivity profiles of sapphire/polypropylene interfaces (P) | |

2008 | Yu, Min (UIUC) | Energy Density Method on semiconductor (P) | |

2009 | Yu, Min (University of Illinois at Urbana-Champaign) | Application of Energy Density Method for Crystalline Defects (P) | |

2010 | Zayak, A T (Lawrence Berkeley National Laboratory, Department of Energy) | First-Principles Studies of Chemical Raman Enhancement for Organic Adsorbates at Metal Surfaces (P) | |

2005 | Zayak, Alexey (Rutgers University) | Electronic structure and magnetism of SrRuO3 under epitaxial strain (P) | |

2002 | Zettl, Alex (UC Berkeley/LBNL) | Experiments on the transport and mechanical properties of nanoscale materials (T) | |

2009 | Zhang, Cui (Department of Chemistry, University of California, Davis) | Infrared and Raman spectra of water and simple solvated ions from ab-initio molecular dynamics (P) | |

2004 | Zhang, F | Nearly Degenerate Excitations in Density Functional Theory (P) | |

2008 | Zhang, G (Indiana State University) | First-principles theory for femtomagnetism (P) | |

2000 | Zhang, G. P | Ab Initio Results for the Valence-Hole Effects in RIXS from cBN (P) | |

2013 | Zhang, Hengji (The University of Texas at Dallas) | Theoretical and experimental investigation on thermoelectric properties of Mg2Si (P) | |

2013 | Zhang, Hongbin (Department of Physics and Astronomy, Rutgers University) | J$_ext{eff}=frac{1}{2}$ insulating state in Ruddlesden-Popper iridates: An LDA+DMFT study (P) | |

2013 | Zhang, Junhua (College of William and Mary) | Chiral superfluid states in hybrid graphene heterostructures (P) | |

2004 | Zhang, L | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver (P) | |

2005 | Zhang, Peihong (UC Berkeley) | Electron-phonon coupling, and phonon renormalization in metals (T) | |

1992 | Zhang, Q (NCSU) | C60 dynamics, isomerization, and precursors (T) | |

2004 | Zhang, Q | Weak Bonding of Corner Carbon Atoms in Titanium-Carbide Nanocrystals (P) | |

2005 | Zhang, Qin (The University of Georgia) | Structural, vibrational and electronic analysis of titanium-carbide nanocrystals (P) | |

2004 | Zhang, S | A New Estimator for Nuclear Forces in Quantum Monte Carlo (P) | |

2012 | Zhang, S. (College of William and Mary) | Auxiliary-Field Quantum Monte Carlo Calculations of Excited States and Strongly Correlated Systems (T) | Slides |

2010 | Zhang, Shengbai (Rensselaer Polytechnic Institute) | Boundary Effects on the Electronic States of Nanomaterials (T) | |

1995 | Zhang, Shiwei (Los Alamos National Laboratory) | A Constrained Path Quantum Monte Carlo Method for Fermion Ground States (T) | |

2008 | Zhang, Shiwei (College of William and Mary) | A stochastic independent-electron approach for correlated systems (T) | Slides |

2013 | Zhang, Shiwei (College of William & Mary) | Auxiliary-field quantum Monte Carlo calculations of excited states and strongly correlated systems (T) | Slides |

2004 | Zhao, Q | Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? (P) | |

2004 | Zhao, X | First-Principles Study of Semiconductor Nanowires: Electronic and Optical Properties (P) | |

2004 | Zhao, X.Y | Lattice Vibrations of Silicon Nanowire [110] (P) | |

2000 | Zhao, Xinyuan | Tight-Binding Study of Compressed Solid Hydrogen (P) | |

2013 | Zheng, Fan (University of Pennsylvania) | (T) | |

1995 | Zhong, Weiqing (Rutgers University) | Structural Phase Transitions in Cubic Perovskites From First Principles (T) | |

2013 | Zhou, Qibin (Physics Department, Rutgers University) | (T) | |

2013 | Zhou, Yuanjun (Rutgers University) | Ground state structure searching in perovskite superlattices (P) | |

2010 | Zhou, Yunkai (University of Texas at Dallas) | Diagonalization-free real space DFT calculations using Chebyshev filtered subspace iteration (P) | |

1998 | Zhu, Wei-Jing (Cornell University) | Effective Interatomic Potential in Boron Bonding (P) | |

1990 | Zhu, Xuejun (Berkeley) | Theory of the quasiparticle mass in semiconductors (T) | |

1993 | Zhu, Xuejun (AT&T) | Wigner Crystal versus Quantum Hall Liquid: Finite Densities and Finite Temperatures (T) | |

2012 | Zhuang, H. (Cornell University) | Optical Properties of Twisted Bilayer Graphene (P) | |

2013 | Zhuang, Houlong (Cornell University) | Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting (P) | |

1998 | Zonnan, Barry (Columbia University) | Approaching the Electronic States of Large Semiconductor Quantum Dots (P) | |

2004 | Zunger, A | Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots (P) | |

2009 | Zunger, A. (National Renewable Energy Laboratory) | Cancellation of non-lineraity for energy vs. occupation producers polarons and diminishes ferromagnetic interactions in Zn-VI:Vzn (P) | |

1990 | Zunger, Alex (NREL) | First-principles statistical mechanics of ordered and disordered systems (T) | |

2001 | Zunger, Alex (NREL) | Pseudopotential Many-Body Theory of the Electronic Structure of 10**3 to 10**6 Atom Quantum Nanostructures (T) | |

2009 | Zunger, Alex (National Renewable Energy Laboratory) | Electronic correlation impedes ferromagnetism via cation vacancies in Zn-chalcogenides (P) | |

2012 | Zwanziger, J. (Dalhousie University, Canada) | Homogeneous Electric and Magnetic Fields in Periodic Systems (T) | Slides |