Workshop on Recent Developments in Electronic Structure Methods

Index of Invited Talks and Posters (1989-2023)

Purpose of this archive

To preserve the history of the Workshop on Recent Developments in 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).

† indicates first author.

Talks and posters, sorted by name

1678 records

Year Name Title of talk (T) or poster (P) Slides
2013 A., Juan (Santana Oak Ridge National Laboratory)
2019 Abbamonte, Peter (Physics, University of Illinois) Concerning issues about the plasmon lifetime in some correlated metals (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) (P)
2006 Abtew, Tesfaye (Ohio University) (P)
2013 Addagarla, Tejas (University of Massachusetts, Amherst) (P)
2013 Addari, Danilo (CNR IOM Cagliari) (P)
2022Adebambo, Paul (Federal University of Agriculture)
2022Adhikary, Souren (Indian Institute of Science Education and Research Tirupati, India)
2019 Adhikari † (Puja Adhikari, Layla Shafei, Saro San, Paul Rulis, and Wai-Yim Ching. Affiliation: Department of Physics and Astronomy, University of Missouri ñ Kansas City, Kansas City, MO 64110) (P)
2023 Afrassa, Mesfin Asfaw (Adama Science and Technology University)
2022Afrassa, Mesfin Asfaw (Adama Science and Technology University)
2019 Afroosheh † (Sajjad Afroosheh1, Daejong Yang2,3, Jeong Oen Lee4, Hyunjun Cho4, Shailabh Kumar2, Radwanual H. Siddique2, Vinayak Narasimhan2, Young-Zoon Yoon5, Hyuck Choo2,4,5, Alexey T. Zayak1 1. Department of Physics and Astronomy, Center for Pure and Applied Photosc) (P)
2014 Agapito, Luis (University of North Texas) (T)
2019 Ahmed † (Aarouj Ahmed, Irene Marzoli, University of Camerino, Italy) (P)
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)
2017 Alexandradinata, Aris (Yale University) (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) (T)
2018 Allen, Philip (Stony Brook) Beyond quasiparticles: computing features of spectral functions (T)
2012 Aminpour, M. (University of Central Florida) (P)
2013 Aminpour, Maral (University of Central Florida) (T)
2016 Amsler, Maximilian (Northwestern ) (T)
2009 Analytis, James (Stanford University) Fe-Based superconductors (T)
2004 Andersen, K.E Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters (P)
2022Anderson, Tyler (Cornell University)
2005 Anderson, James (McMaster University) (P)
2023Andrade, Xavier The INQ code: reinventing the electronic-structure code
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)
2023Aguilar-Solis, Brianna (University of California, Merced)
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)
2022Artrith, Nongnuch (U. of Utrecht, NL) (T)
2013 Artrith, Nongnuch (Massachusetts Institute of Technology) (P)
1993 Aryasetiawan, Ferdi (Max-Planck Inst., Stuttgart) GW method for transition metals (T)
2008 Aryasetiawan, Ferdi (Chiba University) (T)
1997 Ashcroft, Neil (Cornell) Electronic Instabilities in Dense Hydrogen (T)
2022Asres, Georgies Alene (Addis Ababa Institute of Technology)
2016 Assaraf, Roland (Université Pierre et Marie Curie) (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)
2004 Atlas, S.R Ensemble Density Functional Theory for Multiscale Dynamical Potentials (P)
2013 Atlas, Susan (University of New Mexico) (P)
2022Ayoola, Adeolu (University of Ibadan Nigeria)
2018 Baer, Roi (Hebrew U) Stochastic Methods for Electronic Structure and Dynamics (T)
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)
2005 Bajdich, Michal (North Carolina State University) Pfaffian wavefunctions with pairing orbitals for QMC (T)
2008 Bajdich, Michal (North Carolina State University) (P)
2006 Baletto, Francesca (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)
2022Balwade, Mahesh (Indian Institute of Technology)
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)
2023Barker, Bradford (University of California, Merced)
2023Bernardi, Marco Frontiers of First-Principles Electron-Phonon Interactions: Spinful, Data-Driven, and Parsimonious
1990 Barnett, Robert (Berkeley) Quantum Monte Carlo calculation of transition dipole moments (T)
2012 Baroni, S. (SISSA, Italy) Ab Initio Colors (T)
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) (P)
2008 Barraza-Lopez, Salvador (Virginia Tech) (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)
1990 Bartlett, Rob (Florida) Some Challenges from quantum chemistry (T)
2000 Bartlett, Rodney J (University of Florida) Ab initio Density Functional Theory (T)
2023Baruah, Tunna (The University of Texas at El Paso)
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) (T)
2022Basov, Dmitri (Columbia University) (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) (P)
2023Baxter, Chance (University of New Mexico)
2010 Bealing, Clive (King's College London) (P)
2008 Beaudet, Todd (UIUC) (P)
2009 Beaudet, Todd D. (Department of Physics, University of Illinois) Quantum Monte Carlo study of molecular titanium dihydride (P)
2022Beck, Sophie (CCQ-Flatiron Institute) (T)
1996 Becke, Axel D (Queen's U) Exact (Hartree-Fock) Exchange and Density Functional Theory (T)
2017 Behler, Jorg (Georg-August-Universität Göttingen) (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) (T)
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)
2005 Bennett, Joseph (University of Pennsylvania) (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) (P)
2017 Berkelbach, Tim (University of Chicago ) (T)
2012 Berlijn, T. (Brookhaven National Laboratory) (P)
2015 Bernadi, Marco (University of California at Berkeley) (T)
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)
2015 Bertsch, Gregory (University of Washington) (T)
2004 Bester, G Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots (P)
2017 Bianco, Raffaello (Università La Sapienza Roma) (T)
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)
2017 Birenbaum †, Axiel (ORNL) (Axiel Yael Birenbaum, Valentino R. Cooper, Dilpuneet S. Aidhy, William J. Weber) (P)
2012 Birol, T. (Cornell University) (P)
2013 Birol, Turan (Cornell University) (T)
2023Biswas, Tathagata (Arizona State University)
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)
2016 Blum, Volker (Duke) (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)
2022Bonini, John (Flatiron Institute)
2023Bonini, John Lattice dynamics with broken time reversal symmetry
2006 Bonini, N (P)
2005 Bonini, Nicola (P)
2005 Bonini, Nicola (P)
2009 Bonini, Nicola (Massachusetts Institute of Technology) Low thermal conductivity materials from first principles (P)
2019 Bonini † (John Bonini, David Vanderbilt, and Karin M. Rabe Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019) (P)
1995 Boninsegni, Massimo (University of Illinois) Fixed-Node Quantum Monte Carlo calculations for frustrated antiferromagnets (T)
2014 Booth, George (University of Cambridge) (T)
2014 Botana, Antia (Universidade de Santiago de Compostela,) (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)
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)
2016 Bradlyn, Barry (Princeton) (T)
2004 Brand, S Non-Local Treatment of Correlation in Density Functional Theory (P)
2018 Bravaya, Ksenia Temporary anions: electronic structure and spin-forbidden chemistry. (T)
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) (T)
2013 Briggs, Emil (North Carolina State University) (T)
2017 Briggs †, Emil (North Carolina State University ) (Emil Briggs, Wenchang Lu, and J. Bernholc) (P)
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)
2022Bujdák, Radovan (Slovak University of Technology in Bratislava)
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) (T)
2019 Busemeyer † (Brian Busemeyer, Gregory J. MacDougall, and Lucas K. Wagner, Dept. of Physics, University of Illinois at Urbana-Champaign) (P)
1996 Butler, William (Oak Ridge Natl. Lab) First Principles Calculations of Electronic Transport in Layered Systems (T)
2015 Bylaska, Eric (Pacific Northwest National Laboratory) (T)
2010 Bytautas, Laimutis (Rice University) (P)
2017 Byun †, Young-Moo (University of Missouri, Columbia ) (Young-Moo Byun and Carsten A. Ullrich) (P)
2015 Côté, Michel (Université de Montréal) (T)
1998 Côtó, Michel (U Cal Berkeley) Properties of C36: From Molecule to Solid (T)
2014 Calzolari, Arrigo (Consiglio Nazionale delle Ricerche) (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) (P)
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) (P)
2006 Cancio, Antonio (Ball State University) (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)
2019 Cancio † (Antonio C. Cancio, Ball State University) (P)
2017 Cancio †, Antonio (Ball State University ) (Antonio C. Cancio, Kieron Burke) (P)
2012 Canepa, P. (Wake Forest University) Sequestration and Diffusion of Small Non-Polar Molecules in MOF Materials (T)
2002 Canning, Andrew (LBNL) Large scale electronic structure calculations: algorithms and methodology developments (T)
2023Cano, Jennifer Engineering topological phases with a superlattice potential
2022Car, Roberto (Princeton University) (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) (T)
2018 Carleo, Giuseppe (Flatiron) Neural-network quantum states (T)
2001 Carloni, Paolo (SISSA/ISAS) Water in Proteins: a Car-Parrinello Investigation (T)
2014 Carrete, Jesus (Natalio Mingo CEA-Grenoble) (T)
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)
2019 Carvalho Gomes † (Lidia C. Gomes(1), Jiaxing Qu(2), Michael Toriyama(2), and Elif Ertekin(2) - (1)National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, Urbana, IL, USA. (2)Department of Mechanical Science & Engineering and Materia) (P)
2005 Casula, Michele (SISSA) (P)
2005 Casula, Michele (SISSA) Lattice regularized diffusion Monte Carlo (T)
2013 Casula, Michele (Universite Pierre et Marie Curie and CNRS) (P)
2013 Casula, Michele (Universite Pierre et Marie Curie , France) (T)
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) (T)
1990 Chacham, Helio (Berkeley) Insulator-metal transition in solid Xenon and Hydrogen (T)
2014 Chakraborty, Ari (Syracuse University) (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)
2019 Chan, Garnet K. (Chemistry and Chemical Engineering, Caltech) Coupled cluster methods in the condensed phase (T)
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) (T)
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)
2023Chang, Yueqing (Rutgers University)
2022Chang, Yueqing (UIUC) (T)
2019 Chang † (Yueqing Chang, Lucas K. Wagner, University of Illinois at Urbana-Champaign) (P)
2013 Changlani, Hitesh (University of Illinois at Urbana Champaign) (P)
2016 Changlani, Hitesh (University of Illinois, Urbana-Champaign) (T)
1998 Charlier, Jean-Christopher (U Catholique de Louvain) Microscopic Growth Mechanism for Carbon Nanotubes (T)
2012 Cheiwchanchamnangij, T. (Case Western Reserve University) (P)
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)
2015 Chelikowsky, Jim (U of Texas Austin) (T)
2008 Chen, Hanghui (Yale University) (P)
2010 Chen, Hanghui (Yale University) (P)
2022Chen, Kun (CCQ-Flatiron Institute) (T)
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) (P)
2008 Chen, Yun-Wen (University of Florida) (P)
2012 Chen, Z. (University of Massachusetts at Amherst) (P)
2022Chen, Siyuan (College of William & Mary)
2019 Chen † Siyuan Chen (Department of Physics, College of William & Mary), Mario Motta (Division of Chemistry, California Institute of Technology), Fengjie Ma (Department of Physics, Beijing Normal University), and Shiwei Zhang (Center for Computational Quantum ) (P)
2023Chen, Siyuan Forces, stress, and geometry optimization with auxiliary-field quantum Monte Carlo
2017 Chen †, Mohan (Temple University P32) (Mohan Chen, Hsin-Yu Ko, Richard C. Remsing, Biswajit Santra, Zhaoru Sun, Marcos F. Calegari Andrade, Michael L. Klein, John P. Perdew, and Xifan Wu) (P)
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)
2022Chetty, Nithaya (University of Witwatersrand) (T)
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) (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)
2015 Chou, Mei-Yin (Academia Sinica) (T)
2022Choudhary, Kamal (National Institute of Standards and Technology)
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)
2005 Clark, Bryan (University of Illinois at Urbana-Champaign) (P)
2013 Clark, Bryan (Station Q, Microsoft Research) (T)
2015 Clark, Bryan (UIUC ) (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)
2022Cogollo, Beatriz (University of Cartagena)
2008 Coh, Sinisa (Rutgers University) (P)
2010 Coh, Sinisa (Rutgers University) (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) (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)
2019 Cohen † (Arielle Cohen (Boston University), Kirk Lewis (Boston University), Mohammad Alaghemandi (Amherst College), Sahar Sharifzadeh (Boston University)) (P)
1997 Coker, David (Boston U) Electronically Nonadiabatic Excited State Dynamics of Molecules in the Condensed Phase (T)
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2022Del Grande, Rafael (University of California, Merced)
2005 Delaney, Kris (University of Illinois at Urbana-Champaign) (P)
2023Del Grande, Rafael (University of California, Merced)
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2005 Erwin, Steve (Naval Research Laboratory) Tailoring ferromagnetic semiconductors (T)
2022Eskridge, Brandon (College of William and Mary)
2017 Eskridge †, B. Kyle (College of William and Mary ) (B. Kyle Eskridge, Henry Krakauer, and Shiwei Zhang) (P)
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2014 Galli, Giulia (University of Chicago) (T)
2019 Galli, Giulia (The University of Chicago, Chemistry) (T)
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2022Gao, Siyu (Carnegie Mellon University) (P)
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2017 Ge †, Xiaochuan (Brookhaven National Laboratory) (Xiaochuan Ge and Deyu Lu) (P)
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2010 Gong, Cheng (University of Texas at Dallas) (P)
2013 Gong, Xin-Gao (Fudan University) (T)
2012 Gonzalez-Hernandez, R. (Universidad del Norte, Columbia) (P)
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2015 Gopal, Priya (T)
2023Gorelik, Rachel (Arizona State University)
2010 Gou, Gaoyang (University of Pennsylvania) (P)
2023Govoni, Marco Embedding theory and defects (virtual)
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2022Griffin, Sinead (Lawrence Berkeley Laboratory) (T)
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2019 Gropp, William (University of Illinois, National Center for Supercomputing Applications) (T)
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2023Gull, Emanuel Electronic Structure – a view from finite-temperature field theory
2013 Gull, Emanuel (University of Michigan) (T)
2013 Gull, Emanuel (University of Michigan) (T)
2015 Gull, Emmanuel (U of Michigan) (T)
2013 Gunceler, Deniz (Cornell University) (P)
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2012 Guo, Y. (University of Cambridge, UK) (P)
2023Gupta, Adway (Arizona State University)
2019 Gutierrez Cortes † (Boris Daniel Gutierrez Cortes, Anthony Dutoi. University of the Pacific) (P)
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2009 Gygi, Francois (Department of Applied Science, University of California, Davis) Elemental superconductors: the case of yttrium and calcium under pressure (P)
2022Haile, Asnake (Assosa University) (P)
2013 Halil Kulahlioglu, Adem (North Carolina State University, Physics Dep.) (T)
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2009 Han, Myung Joon (University of California, Davis) First-principle simulation of Cerium compounds (P)
2010 Hansel, Rachael (Vanderbilt) (P)
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2017 Hasan, Zahid (Princeton University) (T)
2019 Hasan † (Sahib A. Hasan, Department of Physics and Astronomy/University of Missouri-Kansas City) (P)
2023Hasin, Kishwar-E (UC Merced)
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2019 Haydock † (Roger Haydock, Department of Physics and Materials Science Institute, University of Oregon) (P)
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2013 Heinonen, Olle (Argonne National Laboratory) (T)
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2013 Hendriks, Christopher (College of William and Mary) (T)
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2000 Hennig, Richard Application of Density-Matrix Correlation Functional to Transition Metal Impurities (P)
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2008 Hennig, Richard (Cornell University) (T)
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2005 Hino, Osamu (Cornell University) (P)
2013 Hodak, Miro (NCSU) (T)
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2008 Hodak, Miroslav (North Carolina State University) (P)
1995 Hohl, Detlef (KFA Juelich) First principles free energies - mixing hydrogen and helium (T)
2017 Holmes, Adam (Cornell University) (T)
2018 Holtzwarth, Natalie (Wake Forest) Perspectives on the Projector Augmented Wave Method (PAW) (T)
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2013 Holzmann, Markus (CNRS) (T)
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2010 Holzwarth, N. A. W. (Wake Forest University) (P)
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2012 Hong, J. (Rutgers University) (P)
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2013 Hong, Jiawang (Rutgers University) (T)
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2013 Honrao, Shreyas (Cornell University) (P)
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2023Hossain, Md Kamal (University of California Merced)
2019 Howard † (Jason Howard, Materials Science Department Argonne National Lab) (P)
2017 Howard †, Jason (Wake Forest University) (Jason Howard and N.A.W. Holzwarth) (P)
2010 Hsu, Han (University of Minnesota) Spin-state crossover in lower-mantle minerals and lanthanum cobaltite (LaCoO3) (T)
2023Hu, Chen (UC Berkeley)
2012 Huang, L. (Case Western Reserve University) (P)
2010 Huang, Min (University of Texas at Dallas) (P)
2012 Huang, S. (Washington University) (P)
2008 Huda, Muhammad (National Renewable Energy laboratory) (P)
2019 Hudson † (Blake Hudson (UIowa) Joseph Bennett (UIowa) Dongyue Liang (Boston University) Qiang Cui (Boston University) Sara Mason (UIowa)) (P)
2015 Hung, Linda (U of Illinois Chicago) (T)
2022Hurtado, Adrian (Stony Brook University) (P)
2017 Hwang †, Jeongwoon (University of Texas at Dallas Hwang P9) (Jeongwoon Hwang, Chenxi Zhang, and Kyeongjae Cho) (P)
2004 Hyldgaard, P Van der Waals Forces in Density Functional Theory (P)
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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) (P)
1998 Ireta, Joel (Universidad Aut6noma Metropolitana-Iztapalapa) Ab Initio Study of the Adsorption of Iodine on Pt (111) Surface (P)
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2012 Ismail-Beigi, S. (Yale University) Progress and Challenges with Luttinger-Ward Approaches for Going Beyond DFT (T)
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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) (P)
2013 Ismail-Beigi, Sohrab (Yale University) (T)
2017 Ismail-Beigi †, Sohrab (Yale University) (Sohrab Ismail-Beigi, Subhasish Mandal, Minjung Kim, Eric Mikida, Kavitha Chandrasekar, Qi Li, Eric Bohm, Prateek Jindal, Nikhil Jain, Laxmikant V. Kale, Glenn J. Martyna) (P)
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)
2022Jardine, Malcolm (University of Pittsburgh) (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)
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2022Jayaraj, Anooja (University of North Texas) (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) (P)
2008 Jiang, jie (NC State University) (P)
2013 Jiang, Jie (Yale University) (P)
2012 Jiang, L. (University of Pennsylvania) Electrons on a Leash: Topology-based Charge Partitioning and Rigorous Definition of Oxidation States in Solids (T)
2022Jiang, Xuance (Stony Brook University) (P)
2023Jiang, Xuance (Stony Brook University)
2013 Jiang, Lai (University of Pennsylvania) (P)
2022Jin, Zheting (Yale University) (P)
2017 Jing , Wang (Georgia Institute of Technology) (Wang Jing) (P)
1998 Joannopoulos, John D Deliberately Designed Materials: A Challenge for Ab Initio Investigations (T)
2006 Jochym, Dominik (Durham University) (P)
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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)
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2019 Jones † (Diamond T. Jones, Ali AbbaspourTamijani, Blake G. Hudson, Joseph W. Bennett, and Sara E. Mason. Department of Chemistry, University of Iowa, Iowa City, Iowa, 52242) (P)
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)
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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) (P)
2004 Junquera, J A New Proposal for a United Pseudopotential Format (P)
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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) (P)
1997 Kais, Sabre (Purdue University) Finite Size Basis Set Scaling Ansatz for Atoms (P)
2019 Kaiser † (Alexander Kaiser and Stephan K¸mmel Theoretical Physics IV, University of Bayreuth, 95440 Bayreuth, Germany) (P)
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2013 Kakekhani, Arvin (Yale University) (P)
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1989 Kalia, Rajiv Quantum Molecular Dynamics (T)
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2010 Kang, Joongoo (Korea Advanced Institute of Science and Technology) (P)
2010 Kang, Wei (Brookhaven National Laboratory) (P)
2019 Kang † (Kisung Kang1, David G. Cahill1,2, and AndrÈ Schleife1,2,3 || 1. Department of Material Science and Engineering, 2. Frederick Seitz Materials Research Laboratory,
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2017 Kang †, Joongoo (DGIST) (Joongoo Kang, Ji-Sang Park, Pauls Stradins, and Su- Huai Wei) (P)
2013 Kapetanakis, Myron (Vanderbilt University & ORNL) (P)
2012 Kara, A. (University of South Florida) (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)
2022Karmakar, Sreejani (Indian Institute of Science Education and Research, Tirupati) (P)
2015 Kas, Joshua (University of Washington, Seattle) (T)
2015 Kas, Joshua (U of Washington) (T)
2019 Kas, Joshua (Physics, University of Washington) (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)
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) (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)
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2006 Kent, P (Oak Ridge Naional Laboratory) (P)
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2005 Kent, Paul (University of Cincinnati) Combined DFT and many-body calculations of cuprate superconductors (T)
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2013 Kent, Paul (Oak Ridge National Laboratory) (T)
2015 Kent, Paul (Oak Ridge National Laboratory) (T)
2012 Kestyn, J. (University of Massachusetts at Amherst) (P)
2013 Kestyn, James (University of Massachusetts Amherst) (P)
2005 Khoo, K (University of California at Berkeley) (P)
2010 Khoo, K H (Lawrence Berkeley National Laboratory, Department of Energy) (P)
2016 Kilina, Svetlana (North Dakota State) (T)
2023Kim, Eunja (UTEP)
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2006 Kim, Jeongnim (UIUC) (P)
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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) (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) (P)
2008 Kim, Seungchul (Seoul National University) (P)
2010 Kim, Seungchul (University of Pennsylvania) (P)
2022Kim, Yong-Hoon (Korea Advanced Institute of Science and Technology) (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)
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2023Kim, Youngkuk (Sungkyunkwan University)
2016 Kim, Youngkuk (University of Pennsylvania) (T)
2019 Kim † (Jinwoong Kim and David Vanderbilt, Rutgers University) (P)
2019 Kim † (Chang-Eun Kim, Keith G. Ray, and Vincenzo Lordi, Lawrence Livermore National Laboratory) (P)
2017 Kim †, Heung-Sik (Rutgers University P14) (Heung-Sik Kim, David Vanderbilt, Kristjan Haule) (P)
2017 Kim †, Jinwoong (Rutgers University) (Jinwoong Kim,_ Heung-Sik Kim, and David Vanderbilt) (P)
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2001 King-Smith, R. D An efficient internal coordinate method for optimization of periodic structures (T)
2005 Kinoshita, Tomoko (Cornell University) (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)
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2004 Klie, R.F The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox (P)
2016 Knudson, Marcus (Sandia National Laboratories) (T)
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) (P)
2012 Kolb, B. (Wake Forest University) (P)
2013 Kolb, Brian (Massachusetts Institute of Technology) (T)
2013 Kolb, Brian (Massachusetts Institute of Technology) (T)
2015 Kolesov, Grigory (Harvard U) (T)
2006 Kolliias, Alexander (Purdue Universtiy) (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) (P)
2010 Kolpak, Alexie (Yale University) (P)
2015 Kolpak, Alexie (MIT ) (T)
2023Kononov, Alina (Sandia National Laboratories)
2019 Kononov † (Alina Kononov and Andre Schleife, University of Illinois at Urbana-Champaign) (P)
2009 Kopernik, Klaus (University of California, Davis) Microscopic theory of many- electron behavior (P)
2023Kozinsky, Boris Machine learning models of many-body atomic and electronic interactions
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2017 Kotiuga †, Michele (Rutgers, The State University of New Jersey Kotiuga P15) (Michele Kotiuga and Karin M. Rabe) (P)
2017 Kotliar, Gabi (Brookhaven National Laboratories) (T)
1990 Kotliar, Gabriel (Rutgers) Quantum Monte Carlo algorithm for Fermion systems (T)
2013 Koufos, Alexander (George Mason University) (P)
2008 Kovacik, Roman (Trinity College Dublin) (P)
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2012 Kozinsky, B. (Robert Bosch LLC) (P)
2005 Kozinsky, Boris (P)
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2013 Krakauer, Henry (College of William & Mary) (T)
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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)
2017 Kronik, Leeor (Weizmann Institute of Science) (T)
1989 Krotscheck, Eckhart Short ranged structure of Inhomogenous Electron Gas (T)
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2013 Kumar, Anil (Rutgers University) (P)
2004 Kumar, V Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters (P)
2023Kumari, Priyanka (Indian Institute of Technology Jodhpur)
2008 Kunes, Jan (University of Augsburg) (T)
2007 López Ríos, P (Cambridge U) Backflow wave functions in QMC (T)
2018 Lambrecht, Daniel (Pitt) Tackling the Inverse Design Problem in Quantum Chemistry (T)
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2009 Lany, Stephan (National Renewable Energy Laboratory) Electronic correlation impedes ferromagnetism via cation vacancies in Zn-chalcogenides (P)
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2023Larsson, Henrik Tensor network states for computing vibrational and electronic states
2008 Lau, Kah (George Washington University) (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)
2023Leano, Remi (UC Merced)
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)
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2013 Lee, Chan-Woo (University of Pennsylvania) (T)
2005 Lee, Chi-Cheng (Brookhaven National Laboratory and Tamkang University) (P)
2022Lee, Joonho (Columbia University and Google Quantum AI) (T)
2012 Lee, J. (Cornell University) (P)
2010 Lee, Jeehye (Cornell University) (P)
2010 Lee, Kyuho (Rutgers University) (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 (P)
2019 Lee † (Jangwon Lee, Seol Lee, Insu Jo, Sungki Jhon, and Kee Hag Lee, Department of BioNano Chemistry, Wonkwang University) (P)
2019 Lee † (Kee Hag Lee, Hyungsoo Hwang (Wonkwang University); Hyun-Joo Koo (KyungHee University); Changhoon Lee, Myung-Hwan Whangbo (North Carolina State University)) (P)
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2019 Lee † (Cheng-Wei Lee, AndrÈ Schleife, University of illinois, Urbana-Champaign) (P)
2009 LeVee, Amy (Yeshiva University) Tunneling transport in molecular devices with semiconducting leads (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) (P)
2013 Letchworth Weaver, Kendra (Cornell University) (T)
2012 Letchworth-Weaver, K. (Cornell University) (P)
2022Lehtola, Susi (Molecular Science Software Institute) (T)
2016 Levy, Mel (Tulane) (T)
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2012 Li, Q. (Wake Forest University) (P)
2012 Li, Q. (Wake Forest University) (P)
2006 Li, Shen (Rutgers University) (P)
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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)
2015 Li, Xiaosong (University of Washington, Seattle) (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) (P)
2019 Li † (Yan Li and N. A. W. Holzwarth, Department of Physics, Wake Forest University, Winston-Salem, NC, 27109, USA) (P)
2013 Liang, Xin (Yale University) (T)
2012 Liang, Y. (Washington University) (P)
1998 Licona, Roxana (Universidad Autdnoma Metropolitana-Iztapalapa) Adsorption of H2SO4 on TiO2 (110)-(2x1) Surface (P)
2014 Lin, Chungwei (University of Texas at Austin) (T)
2017 Lin, Lin (UC Berkeley) (T)
2006 Lin, Pei (Georgia Institute of Technology) (P)
1998 Lin, Xi (University of Pennsylvania) Quantum Monte Carlo for Small Molecules (P)
2022Liou, Kai-Hsin (UT-Austin) (T)
2000 Lippert, Ross A. Software Engineering in Scientific Computation (P)
2022Lisesivdin, Sefer Bora (Gazi University) (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)
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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) (P)
2013 Liu, Shi (University of Pennsylvania) (P)
2012 Liu, Y. (Rice University) (P)
2017 Liu †, Shi (Carnegie Institution for Science) (Shi Liu and R. E. Cohen) (P)
2017 Liu †, Xingyu (Carnegie Mellon University) (Xingyu Liu, Xiaopeng Wang, Cameron Cook, Bohdan Schatschneider, and Noa Marom) (P)
2012 Longo-Pazos, R. (The University of Texas at Dallas) (P)
2023Lopez, Daisy (University of Texas at El Paso)
2022Lopez-Morales, Gabriel I (City University of New York) (P)
2012 Lopez, M. (Wake Forest University) (P)
2012 Lopez-Perez, W. (Universidad Del Note, Columbia) (P)
2013 Louie, Steven (University of California at Berkeley) (T)
2013 Louie, Steven G. (University of California at Berkeley) (T)
2012 Lu, D. (Brookhaven National Laboratory) (P)
2008 Lu, Deyu (University of California, Davis) (T)
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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) (P)
2016 Lu, Deyu (Brookhaven National Laboratory) (T)
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) (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)
2015 Lu, Wenchang (NCSU) (T)
2006 Lukashev, Pavel (Case Western Reserve University) (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)
2019 Luo, Ye (Computational Science Division, Argonne National Laboratory) (T)
2022Luo, Chenxing (Columbia University) (P)
2017 Luo †, Ye (Argonne National Laboratory) (Ye Luo, Amrita Mathuriya, Jeongnim Kim) (P)
2013 Ma, Fengjie (College of William and Mary) (P)
2015 Ma, Fengjie (College of William & Mary) (T)
2004 Ma, Z First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides (P)
2019 Ma † (He Ma (University of Chicago), Marco Govoni (Argonne National Lab), Ngoc Linh Nguyen (University of Chicago), Francois Gygi (UC Davis) and Giulia Galli (University of Chicago, Argonne National Lab)) (P)
2010 MacDonald, Allan (University of Texas at Austin) GW in Magnetic and Nearly Magnetic Systems (T)
2018 MacDonald, Allen (UT Austin) Electronic Structure Theory for Electron-Electron Interaction Physics in Semimetals and Semiconductors (T)
2019 Madhavan, Vidya (Physics, University of Illinois) Interaction effects and band structure information from quasiparticle interference and Landau level spectroscopy (T)
2022Magero, Denis (Alupe University College) (P)
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)
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2004 Maitra, N.T Nearly Degenerate Excitations in Density Functional Theory (P)
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2015 Maitra, Neepa (Hunter College ) (T)
2018 Maitra, Neepa (Hunter) New Approaches to Correlated Electron and Electron-Ion Dynamics (T)
2010 Makri, Nancy (University of Illinois) Urbana-Champaign (T)
2006 Malashevich, Andrei (Rutgers University) (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) (P)
2023Mandal, Subhasish (West Virginia University)
2022Mandal, Subhasish (Rutgers University) (P)
2019 Mandal † (Subhasish Mandal, Kristjan Haule, Karin M. Rabe, and David Vanderbilt; Department of Physics and Astronomy, Rutgers University, Piscataway, USA) (P)
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2022Marianetti, Chris (Columbia University) (T)
2010 Markovich, Thomas (University of Houston) (P)
2023Marmolejo-Tejada, Juan (Montana State University)
2010 Marom, N (Weizmann Institute of Science) (P)
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2019 Marom, Noa (MatSE, Carnegie Mellon University) N/A (T)
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2023Martinetto, Vincent (University of California, Merced)
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2023Martinez-Gomez, Luis (Emory University)
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2010 Martirez, John Mark (University of Pennsylvania) (P)
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2023Pokhrel, Nabaraj (University of California, Merced)
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2022Popoola, Adewumi (Federal University of Technology Akure) (P)
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2023Prasad, Babu Baijnath (National Taiwan University & Academia Sinica, Taipei, Taiwan)
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2010 Qi, Tingting (University of Pennsylvania) (P)
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2022Qu, Jianzhou (Columbia University) (P)
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2022Rahman, Talat (University of Central Florida) (T)
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2013 Rappe, Andy (University of Pennsylvania) (T)
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2023Ren, Shang (Rutgers University)
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2023Rhone, Trevor David Artificial intelligence guided materials discovery of two-dimensional magnets
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2019 Rodrigues † (Joao N. B. Rodrigues and L. K. Wagner, Department of Physics, University of Illinois at Urbana-Champaign) (P)
2013 Rodriguez-Vega, Martin (College of William and Mary) (P)
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2023Ruan, Jiawei (UC Berkeley)
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2013 Salam, Akbar (Wake Forest University) (P)
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2022Saritas, Kayahan (Yale University) (P)
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2023Seshappan, Arabi (UC Merced)
1997 Sevilla, Elena (University of Connecticut) Total Energies of Zirconia (P)
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2012 Shah, S. (University of Central Florida) (P)
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2023Shaikh, Monirul (University of Nebraska at Kearney)
2019 Shapera † (Ethan P. Shapera (1), Andre Schleife(2). (1) Department of Physics, University of Illinois at Urbana-Champaign. (2) Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign) (P)
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2022Shepherd, James J. (University of Iowa) (P)
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2022Sherbert, Kyle (University of North Texas) (T)
2013 SHI, HAO (The College of William and Mary) (P)
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2013 Srnec, Matthew (Duquesne University) (T)
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2022Stengel, Max (Institut de Ciència de Materials de Barcelona) (T)
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1997 Stephan, Uwe (Ohio University) (P)
1998 Stephan, Uwe (UIUC) Variational vs Projection Techniques -How Efficient and How Accurate Are Linear-Scaling Schemes? (T)
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1999 Strechel, Ellen (Ford Motor Co) Real-Space (or Gaussian-based), Wannier-like Non-orthogonal Orbitals in Linearscaling, Density-functional Calculations (T)
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2022Sun, Yang (Iowa State University) (T)
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2013 Sundararaman, Ravishankar (Cornell University) (T)
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2023Ullrich, Carsten (TD)DFT for noncollinear spins: orbital functionals, semilocal approximations, and xc torques
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2019 Upadhyay † (Shiv Upadhyay and Kenneth D. Jordan, Department of Chemistry, University of Pittsburgh) (P)
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2017 Vanderbilt, David (Rutgers University ) (T)
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2023Vazquez, Elsa (UC Merced)
2019 Vaughn † (Nathan Vaughn, Robert Krasny, Vikram Gavini, University of Michigan) (P)
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2015 Vinson, John (NIST) (T)
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2013 Virgus, Yudis (College of William and Mary) (T)
2019 Vlcek † (Vojtech Vlcek) (P)
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2006 Wadehra, Amita (The Ohio State University) (P)
2023Wagaye, Abraham Molla (Hawassa University)
1997 Waghmare, Umesh (Harvard) Prediction of Enhanced Ductility in MoSi2 from First Principles (T)
2014 Wagner, Lucas (University of Illinois at Urbana-Champaign) (T)
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2019 Wagner, Lucas K. (Physics, University of Illinois) (T)
2023Wahyutama, Imam (University of California Merced)
2019 Walber † (Aaron Walber, Hansika Sirikumara, Thushari Jayasekera) (P)
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) (P)
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2022Wan, Tianqi (Columbia University) (P)
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2005 Wang, Haitao (Cornell University) (P)
2022Wang, Hongjin (Columbia University) (P)
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2019 Wang † (Yaxian Wang, Bin He, Maxx Q. Arguilla, Nicholas D. Cultrara, Michael R. Scudder, Joshua E. Goldberger, Joseph P. Heremans, Wolfgang Windl; Author affiliations at The Ohio State University, Columbus, OH, USA: 1. Mechanical and Aerospace Eng, o Bin He o & Joseph P. Heremans 2.MatSE, o Yaxian Wang o , Wolfgang Windl o & Joseph P. Heremans 3. Chemistry and Biochemistry, o Maxx Q. Arguilla o , Nicholas D. Cultrara o , Michael R. Scudder o & Joshua E. Goldberger 4. Physics, o Wolfgang Windl o & Joseph P. Heremans; ) (P)
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2019 Wang † (Xingyu Liu, Department of Materials Science and Engineering, Carnegie Mellon University) (P)
2017 Wang †, Hongwei (Temple University) (Hongwei Wang, Pratik Dhuvad, Panshuo Wang, Hongjun Xiang, and Xifan Wu) (P)
2017 Wang †, Mengen (Brookhaven National Laboratory) (Mengen Wang, Jianqiang Zhong, Anibal Boscoboinik1 and Deyu Lu) (P)
2017 Wang †, Xiaopeng (Carnegie Mellon University) (Xiaopeng Wang, Taylor Garcia, Stephen Monaco, Bohdan Schatschneider, Noa Marom) (P)
2017 Wang †, Yuanxi (Pennsylvania State University) (Yuanxi Wang, Vincent H. Crespi) (P)
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2022Wen, Wen (Carnegie Mellon University) (P)
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2003 Wentzcovitch, Renata Quasiharmonic thermodynamic properties of minerals (T)
2017 Wentzcovitch, Renata (Columbia University) (T)
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2019 Wheeler † (William A Wheeler, Shivesh Pathak, and Lucas K Wagner, University of Illinois at Urbana-Champaign) (P)
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2017 White, Steve (UC Irvine) (T)
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2004 Whittingham, T Correlation Energies in the High Density Limit (P)
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2004 Wilkins, J.W Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects (P)
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2019 Williams † (Ivan Williams, Eric Polizzi Department of Electrical and Computer Engineering, University of Massachusetts, Amherst) (P)
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2014 Wilson, Angela (University of North Texas) (T)
1992 Wimmer, E (Biosym) Chemical Energetics with DFT (T)
2017 Witt †, William (Princeton University) (William C. Witt and Emily A. Carter) (P)
1999 Wolvertson, Chris (Ford) Large-Scale (100,000 atom) Coherent Alloy Morphologies from First Principles (T)
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2008 Wu, Henry (UIUC) (P)
2018 Wu, Liang (Penn) Band geometry and nonlinear optical studies on polar Weyl semimetals (T)
2013 Wu, Ruqian (University of California at Irvine) (T)
2013 Wu, Ruqian (University of California, Irvine) (T)
2004 Wu, S.Y A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures (P)
2023Wu, Tyler (Cornell University)
2006 Wu, Xifan (Rutgers University) (P)
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2018 Wu, Xifan (Temple) Why does hydronium diffuse faster than hydroxide in liquid water? (T)
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2009 Wu, Z. (University of California at Berkeley) High-temperature high-pressure properties of silica from quantum Monte Carlo (P)
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2016 Xiang, Tao (Institute of Physics, Chinese Academy of Sciences) (T)
2022Xu, Jianhang (University of North Carolina at Chapel Hill) (P)
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2010 Xu, Xiao (Wake Forest University) (P)
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2006 Yan, Jia-An (Georgia Institute of Technology) (P)
2005 Yanai, Takeshi (Cornell University) (P)
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2013 Yang, ChangMo (University of Illinois) (T)
2013 Yang, Jing (University of Pennsylvania) (T)
2018 Yang, Jing (Penn) Hybrid density functional pseudopotential (T)
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2006 Yang, Li (Georgia Institute of Technology) (P)
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2010 Yang, Li (Washington University) (P)
2013 Yang, Li (Washington University) (P)
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2009 Yang, Weitao (Duke University) Insights and Progress in Density Functional Theory (T)
2018 Yang, Weitao (Duke) Localized Orbital Scaling Correction for Systematic Elimination of Delocalization and Static/Strong Correlation Error in Density Functional Approximations (T)
2019 Yang † (Yubo Yang and David Ceperley, Department of Physics, University of Illinois Urbana-Champaign) (P)
2013 Yao, Yongxin (Ames Laboratory-US DOE) (T)
2019 Yao † (Xiaolong Yao1, Yeonghun Lee1, Grigory Kolesov2, Davide Ceresoli3, and Kyeongjae Cho1 1Department Materials Science and Engineering, The University of Texas at Dallas, Dallas, TX 75080, United States of America 2Harvard University, Cambridge, MA 02138, USA) (P)
2010 Yasi, Joseph (University of Illinois) (P)
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2006 Yates, Jonathan (Lawrence Berkeley National Laboratory) (P)
2013 Ye, Meng (Rutgers, the State University of New Jersey) (P)
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2004 Yildirim, T The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox (P)
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) (T)
2009 Ylvisaker, Erik (University of California, Davis) Valence transition and charge self-consistency in LDA+DMFT (T)
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2008 Yu, Min (UIUC) (P)
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2019 Yu † (Maituo Yu (Carnegie Mellon University);Xiaopeng Wang (Carnegie Mellon University); Xiong-Fei Du (Carnegie Mellon University); Bohdan Schatschneider (Cal Poly Pomona); harald oberhofer (Technical University Munich); Noa Marom (Carnegie Mellon University)) (P)
2023Yunus, Sameen (University of Calfornia, Merced)
2010 Zayak, A T (Lawrence Berkeley National Laboratory, Department of Energy) (P)
2005 Zayak, Alexey (Rutgers University) (P)
2002 Zettl, Alex (UC Berkeley/LBNL) Experiments on the transport and mechanical properties of nanoscale materials (T)
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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)
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2013 Zhang, Hongbin (Department of Physics and Astronomy, Rutgers University) (P)
2013 Zhang, Junhua (College of William and Mary) (P)
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2019 Zhang, Linfeng (Applied and Computational Mathematics, Princeton University) (T)
2005 Zhang, Peihong (UC Berkeley) Electron-phonon coupling, and phonon renormalization in metals (T)
2022Zhang, Qi (Columbia University) (P)
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) (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)
2010 Zhang, Shengbai (Rensselaer Polytechnic Institute) Boundary Effects on the Electronic States of Nanomaterials (T)
2023Zhang, Shimin (University of California, Santa Cruz)
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) (T)
2013 Zhang, Shiwei (College of William & Mary) (T)
2017 Zhang, Shiwei (College of William and Mary) (T)
2015 Zhang, Shuai (UC Berkeley) (T)
2022Zhang, Zhen (Columbia University) (P)
2019 Zhang † (Zhaohan Zhang, Mu Li, Katharine Flores, Rohan Mishra) (P)
2019 Zhang † (Xiao Zhang and Andre Schleife, University of Illinois, Champaign-Urbana) (P)
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2013 Zheng, Fan (University of Pennsylvania) (T)
1995 Zhong, Weiqing (Rutgers University) Structural Phase Transitions in Cubic Perovskites From First Principles (T)
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2010 Zhou, Yunkai (University of Texas at Dallas) (P)
2019 Zhou † (Qunfei Zhou (Northwestern University); Zhenfei Liu (Wayne State University); Pierre Darancet (Argonne National Laboratories)) (P)
2019 Zhou † (Qunfei Zhou (Northwestern University); Zhenfei Liu (Wayne State University); Pierre Darancet (Argonne National Laboratories)) (P)
2016 Zhu, Jian-Xin (Los Alamos National Laboratory) (T)
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) (P)
2013 Zhuang, Houlong (Cornell University) (P)
2022Zhuang, Jingyi (Columbia University, Lamont-Doherty Earth Observatory, Palisades) (P)
2022Zhuang, Jingyi (Columbia University, Lamont-Doherty Earth Observatory, Palisades) (P)
2019 Zhuang † (Houlong Zhuang, Lei Liu, and Immanuella Kankam) (P)
2019 Zhuravlev † (Ivan Zhuravlev, Julia Medvedeva; Department of Physics, Missouri University of Science and Technology) (P)
2023Zier, Tobias (UC Merced)
1998 Zonnan, Barry (Columbia University) Approaching the Electronic States of Large Semiconductor Quantum Dots (P)
2023Zope, Rajendra (University of Texas at El Paso)
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2001 Zunger, Alex (NREL) Pseudopotential Many-Body Theory of the Electronic Structure of 10**3 to 10**6 Atom Quantum Nanostructures (T)
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2012 Zwanziger, J. (Dalhousie University, Canada) Homogeneous Electric and Magnetic Fields in Periodic Systems (T)