# Workshop on Recent Developments in Electronic Structure Methods

## Index of Invited Talks and Posters (1989-2017)

### 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).

† indicates first author.

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

## Invited Speakers, sorted by year then last name

610 records

Name | Title and link to available abstract | Slides |
---|---|---|

## 2017 | ||

Alexandradinata, Aris (Yale University) | Orbital magnetization, geometric phase, and the modern theory of magnetic breakdown | Slides |

Behler, Jorg (Georg-August-Universität Göttingen) | Molecular Dynamics Simulations of Solid-Liquid Interfaces with First-Principles Accuracy Using High-Dimensional Neural Network Potentials | Slides |

Berkelbach, Tim (University of Chicago ) | Coupled-cluster theory for condensed-phase spectroscopy | |

Bianco, Raffaello (Università La Sapienza Roma) | Anharmonic phonons and second-order phase-transitions by the stochastic self-consistent harmonic approximation | Slides |

Dai, Xi (Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Beijing, China and Collaborative Innovation Center of Quantum Matter, Beijing, China) | First principle calculations of g-factor and topological phase transitions in topological materials under external magnetic field | |

Felser, Claudia (Max Planck Institute for Chemical Physics of Solids) | Topology - in chemistry and materials science | |

Fernandez-Serra, Marivi (Stonybrook University) | Development of new density functionals and new methods for analysis of convergence of ab initio molecular dynamics simulations. | Slides |

Hasan, Zahid (Princeton University) | New Topological States of Matter: Material Platforms for Novel Fermions | |

Head-Gordon, Martin (UC Berkeley) | Density functional design based on survival of the most transferable. | |

Holmes, Adam (Cornell University) | Heat-bath Configuration Interaction: A new, efficient approach to selected CI | |

Kotliar, Gabi (Brookhaven National Laboratories) | Recent Progress in Ab Initio Treatment of Correlations in Solids | Slides |

Kronik, Leeor (Weizmann Institute of Science) | Using density functional theory to understand molecular solids - and vice versa | Slides |

Lin, Lin (UC Berkeley) | Fast algorithms for hybrid functional electronic structurecalculations | Slides |

McClean, Jarrod (Lawrence Berkeley National Laboratory) | Quantum computation for chemistry and materials | |

Perdew, John (Temple University) | The SCAN Density Functional: Nonempirical, Predictive and Efficient | Slides |

Rubio, Angel (Max Planck Institute for the Structure and Dynamics of Matter; Universidad del Paíls; Vasco, San Sebastián, Spain) | QED-Chemistry and Materials: A First principles modeling of Light-Matter interactions within QED-TDDFT | |

Sondhi, Shivaji (Princeton University) | Breaking time translation symmetry in quantum systems | Slides |

Staroverov, Viktor (University of Western Ontario) | Exchange-Correlation Potentials from Electronic Wave Functions | Slides |

Tkatchenko, Alexandre (Fritz Haber Institute) | The Elephant in the van der Waals Room | |

Vanderbilt, David (Rutgers University ) | Quantum anomalous Hall and antiferroelectric topological insulators | Slides |

Wentzcovitch, Renata (Columbia University) | A hell of a problem (or a problem from hell): Spin crossover in iron in lower mantle minerals | Slides |

White, Steve (UC Irvine) | Sliced Basis Density Matrix Renormalization Group | Slides |

Zhang, Shiwei (College of William and Mary) | The Hydrogen benchmark project: equation of state with state-of-the-art many-body methods | |

## 2016 | ||

Amsler, Maximilian (Northwestern ) | Materials Genome and structure optimization: Theory and application of structural optimization via minima hopping | |

Assaraf, Roland (Université Pierre et Marie Curie) | Computing efficiently energy derivatives in quantum Monte Carlo with multi-determinant expansions | |

Blum, Volker (Duke) | All-electron electronic structure pathway to challenges in molecules, materials and “energy” | |

Bradlyn, Barry (Princeton) | New frontiers for topological semimetals | |

Changlani, Hitesh (University of Illinois, Urbana-Champaign) | Density-matrix based determination of low-energy model Hamiltonians from ab initio wave functions. | |

Gross, Hardy (Max-Planck Institute, Halle) | Ultrafast laser-induced demagnetization of solids: Understanding the mechanism with real-time TDDFT | |

Kilina, Svetlana (North Dakota State) | Theoretical insights into the surface chemistry and its effect on the excited state and its coherent properties in nanomaterials | |

Kim, Youngkuk (University of Pennsylvania) | Nonsymmorphic Dirac and double Dirac semimetals | |

Knudson, Marcus (Sandia National Laboratories) | Dynamic compression experiments on deuterium and their implications for first-principles theory | |

Levy, Mel (Tulane) | On variational principles in time-independent density functional theory | |

Lu, Deyu (Brookhaven National Laboratory) | Local representation of the dielectric response: Theory and applications | |

Negre, Christian (Los Alamos National Laboratory) | Next-generation quantum based Born-Oppenheimer molecular dynamics: Towards hundred-thousand atoms over nanoseconds of time evolution | |

Sivan-Abramson, Refaely (Lawrence Berkeley Laboratory) | Solid-state excitations from density-functional theory | |

Staunton, Julie (Warwick) | Complex magnetism of lanthanide intermetallics and the role of their valence electrons | |

Toher, Cormac (Duke) | Progress in automatic quantum mechanical calculations of materials thermodynamics | |

Toulouse, Julien (Université Pierre et Marie Curie) | Combining density functional theory and many-body methods | |

Tubman, Norm (University of California, Berkeley) | Quantum dissection of a covalent bond | |

Ullrich, Carsten (Missouri) | Excitons in solids: TDDFT versus many-body perturbation theory | |

Wei, Ching-Ming (Institute of Atomic and Molecular Sciences Academia Sinica) | Quantum Monte Carlo studies of interactions in van der Waals bilayer systems | |

Wright, Alan (Sandia National Laboratories) | Density-functional theory investigation of point defects in GaAs | |

Xiang, Tao (Institute of Physics, Chinese Academy of Sciences) | Renormalization of tensor network models | |

Zhu, Jian-Xin (Los Alamos National Laboratory) | Electronic correlation effects in plutonium metals and compounds | |

## 2015 | ||

Bernadi, Marco (University of California at Berkeley) | Ultrafast Dynamics of Excited Electrons in Materials for Energy Applications | Slides |

Bertsch, Gregory (University of Washington) | Time-dependent Density Functional theory at the limits | Slides |

Bylaska, Eric (Pacific Northwest National Laboratory) | Improving the performance of ab initio molecular dynamics simulations and band structure calculations for actinide and geochemical systems with new algorithms and new machines | Slides |

Côté, Michel (Université de Montréal) | Electron-phonon coupling and the zero-point phonon renormalization of the electronic band gap TDDFT | |

Chelikowsky, Jim (U of Texas Austin) | "Seeing" the covalent bond: Simulating Atomic Force Microscopy Images | |

Chou, Mei-Yin (Academia Sinica) | Dirac Electrons in Silicene on Ag(111): Do they exist? | |

Clark, Bryan (UIUC ) | From ab-initio to model systems: tales of unusual conductivity in electronic systems at high temperatures Advances in DFT and Applications | |

Dabo, Ismaila (Penn State U ) | Electronic-Structure Calculations from Koopmans-Compliant Functionals | |

Fattebert, Jean-Luc (Lawrence Livermore National Laboratory) | Truly Scalable O(N) Approach for First-Principles Molecular Dynamics of Non-Metallic Systems | Slides |

Georgescu, Alexandru (Yale U ) | A Generalized Slave-Particle Formalism for Extended Hubbard Models | |

Giustino, Feliciano (U of Oxford) | Band structure of plasmonic polarons using the Sternheimer-GW method | |

Gopal, Priya | Novel tools for accelerated materials discovery in the AFLOWLIB.ORG repository | |

Gull, Emmanuel (U of Michigan) | Solutions of the Two Dimensional Hubbard Model Dynamics | |

Harmon, Bruce (Iowa State University) | LaCoO3 (LCO): electronic structure changes at very high magnetic fields - up to 500T | |

Hung, Linda (U of Illinois Chicago) | GW-BSE: From Atoms to the Nanoscale | |

Kas, Joshua (University of Washington, Seattle) | Cumulant expansion approaches to excited state electronic structure and spectra | Slides |

Kas, Joshua (U of Washington) | Cumulant expansion approaches to excited state electronic structure and spectra GW-BSE | |

Kent, Paul (Oak Ridge National Laboratory) | New applications of Diffusion Quantum Monte Carlo | Slides |

Kolesov, Grigory (Harvard U) | Time-dependent density functional theory and non-adiabatic Ehrenfest dynamics with localized basis sets | |

Kolpak, Alexie (MIT ) | First-principles prediction of oxide surface structure& properties in aqueous electrochemical environments Finite Temp and Magnetic Fields | |

Li, Xiaosong (University of Washington, Seattle) | Time-Dependent Two-Component Electronic Structure Theory Green's Functions | Slides |

Lu, Wenchang (NCSU) | Ab initio non-equilibrium Green's function studies of electronic devices with several thousand atoms | |

Ma, Fengjie (College of William & Mary) | Ground and excited state calculations of auxiliary-field Quantum Monte Carlo in solids | |

Maitra, Neepa (Hunter College and the Graduate Center of the City University of New York) | Potentials that exactly capture correlated electron [and ion] dynamics in strong fields | Slides |

Maitra, Neepa (Hunter College ) | Potentials that Exactly Capture Correlated Electron and Ion Dynamics in Strong Fields | |

Prendergast, David (Lawrence Berkeley National Laboratory) | First-principles explorations of dynamics in materials - from attoseconds to nanoseconds - aided by X-ray spectroscopy | Slides |

Qiu, Diana (UC Berkeley) | Many-body effects on the electronic and optical properties of quasi-two-dimensional materials | |

Reeves, Kyle (UNC Chapel Hill) | First-Principles Investigation of Electronic Excitation Dynamics in Water under Proton Irradiation | |

Reining, Lucia (École Polytechnique) | A direct approach to the calculation of many-body Green's functions | Slides |

Reining, Lucia (Ecole Polytechnique) | A direct approach to the calculation of many-body Green's functions | |

Shi, Hao (The College of William and Mary) | Recent developments in auxiliary-field quantum Monte Carlo: magnetic orders and spin-orbit coupling | Slides |

Shi, Hao (College of William & Mary) | Recent developments in auxiliary-field quantum Monte Carlo: magnetic orders and spin-orbit coupling | |

Trickey, Sam (University of Florida) | Finite-temperature Density Functionals - Developments and Computational Consequences | Slides |

Vinson, John (NIST) | Using RIXS to probe effects of disorder and quasiparticle lifetime broadening | |

Zhang, Shuai (UC Berkeley) | Superionic water at planet interior |an ab initio molecular dynamics study | |

## 2014 | ||

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

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

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

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

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

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

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

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

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 | Slides |

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

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

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

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

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

Neaton, Jeff (University of California, Berkeley) | Excited States and Spectroscopy of Organic Semiconductors from First Principles: Methods and Applications | |

Niu, Qian (University of Texas at Austin) | Semiclassical dynamics of Bloch electrons to second order in electromagnetic fields | Slides |

Ruzsinszky, Adrienn (Temple University Philadelphia ) | Insight into Structural Phase Transitions from Density Functional Theory | Slides |

Selloni, Annabella (Princeton University) | TiO2/Ferroelectric Heterostructures as Polarization-Promoted Catalysts for Water Oxidation | Slides |

Tao, Jianmin (University of Pennsylvania) | Modeling Dielectric Response for Accurate Adsorption Energies | |

Vignale, Giovanni (University of Missouri) | Derivation of effective spin-orbit Hamiltonians and spin lifetimes | |

Wagner, Lucas (University of Illinois at Urbana-Champaign) | Directly simulating electron correlations in ab-initio models of strongly interacting materials | |

Wilson, Angela (University of North Texas) | Methodological Considerations for Electronic Structure and Energetics on the Molecular Scale | |

## 2013 | ||

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

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

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

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 | Slides |

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

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

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

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

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

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

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

Qazilbash, Mumtaz (College of William and Mary) | Infrared Spectroscopy and Nanoscale Imaging of the Metal-Insulator Phase Transition in Vanadium Dioxide | Slides |

Sorella, Sandro (International School for Advanced Studies , Italy) | Spin Liquid Phases in Strongly Correlated Lattice Models | Slides |

Sundararaman, Ravishankar (Cornell University) | Nonlocal Polarizable Continuum Models from Joint Density-Functional Theory | Slides |

Umrigar, Cyrus (Cornell University) | Semistochastic Quantum Monte Carlo -- A hybrid of Exact Diagonalization and QMC methods | Slides |

van de Walle, Chris (University of California at Santa Barbara) | Complex Oxide Interfaces | Slides |

Wu, Ruqian (University of California at Irvine) | Generating Topological Insulator Gap in Graphene with Heavy Adatoms | Slides |

Yin, Zhiping (Rutgers University) | DFT+DMFT to Correlated Electronic Structures: Recent Developments and Applications to Iron-based Superconductors | Slides |

## 2012 | ||

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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 | |

Rappe, A. (University of Pennsylvania) | Dirac Semimetal in Three Dimensions | |

Resta, R. (University of Trieste, Italy) | Topological Order in Electronic Wavefunctions | |

Sheppard, D. (Los Alamos National Laboratory) | A Generalized Solid-State Nudged Elastic Band Method | |

Soluyanov, A. (Rutgers University) | First-Principles Calculation of Topological Invariants | |

Torrent, M. (CEA, France) | Dense Hydrogen by First-Principles Path-Integral Molecular Dynamics: Structure of Phase II, Melting Curve, and Beyond | |

Wang, C.-Z. (Iowa State University) | Adaptive Genetic Algorithm Method for Crystal Structure Prediction and Materials Discovery | |

Wentzcovitch, R. (University of Minnesota) | Spin Crossover Systems in the Deep Mantle | |

Zhang, S. (College of William and Mary) | Auxiliary-Field Quantum Monte Carlo Calculations of Excited States and Strongly Correlated Systems | |

Zwanziger, J. (Dalhousie University, Canada) | Homogeneous Electric and Magnetic Fields in Periodic Systems | |

## 2011 | ||

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

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

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

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

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

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

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

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

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

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

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

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

Qian, Xiaofeng | Exploring quantum transport and chemical bonding using ab initio quasiatomic orbitals | |

Reining, Lucia (Ecole Polytechnique) | Satellite structure in electronic spectra | |

Rocca, Dario (UC Davis) | Solution of the Bethe-Salpeter equation without empty electronic states | |

Samsonidze, Georgy (UC Berkeley) | Unoccupied continuum and resonant orbitals in GW quasiparticle calculations | |

Scuseria, Gustavo (Rice U) | Symmetry breaking and restoration | |

Sharma, Sangeeta (MPI-Halle) | Treatment of strongly correlated systems within the framework of reduced density matrix functional theory | |

Sorella, Sandro (SISSA, Trieste, IT) | Efficient calculation of forces by quantum Monte Carlo | |

Vanderbilt, David (Rutgers U) | Orbital magnetoelectric effects and topological insulators | |

## 2010 | ||

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

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

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

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

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

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

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

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

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

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

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

Neaton, Jeff (Lawrence Berkeley National Laboratory, Department of Energy) | First-Principles Approaches to Charge Transport and Energy Conversion with Self-Energy Corrections | |

Petzold, V (Technical University of Denmark) | Estimating the error of a DFT calculation | |

Phillips, Jim (Rutgers University) | Beyond Nostalgia: Electronic Structure Concepts for the 21st Century | |

Ranjan, Vivek (North Carolina State University) | High Energy Density Storage in Ferroelectric Polymers | |

Shih, CK (University of Texas at Austin) | Quantum size effects in metallic ultra-thin films: surface energy, workfunction and superconductivity | |

Subotnik, Joe (University of Pennsylvania) | The initial and final states of electron and energy transfer processes. | |

Wei, Suhuai (National Renewable Energy Laboratory) | U.S. Department of Energy | |

Young, Steve (University of Pennsylvania) | Bulk photovoltaic effect: Nonlinear Optical Contributions | |

Zhang, Shengbai (Rensselaer Polytechnic Institute) | Boundary Effects on the Electronic States of Nanomaterials | |

## 2009 | ||

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

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

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

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

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

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

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

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

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

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

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

Ogut, Serdar (University of Illinois at Chicago) | Electronic and optical excitations in silver clusters and silicon nanoshells | Slides |

Park, Cheol-Hwan (University of California, Berkeley) | First-principles calculation of many-body effects in graphene | Slides |

Spataru, Catalin (Sandia National Laboratory) | Developments in GW and nonequilibrium transport theory | |

Stengel, Massimiliano (University of California, Santa Barbara) | Electric displacement as the fundamental variable in electronic- structure calculations | Slides |

Umari, Paolo (CNR-INFM DEMOCRITOS National Simulation Center) | GW from valence states only; DFT & MBPT | |

Wu, Xifan (Princeton University) | Order-N method of exact exchange in extended insulating systems and its applications | |

Yang, Weitao (Duke University) | Insights and Progress in Density Functional Theory | |

Ylvisaker, Erik (University of California, Davis) | Valence transition and charge self-consistency in LDA+DMFT | |

## 2008 | ||

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

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

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

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

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

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

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

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

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

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

Needs, Richard (University of St Andrews) | Predicting crystal structures by random searching | Slides |

Niu, Qian (University of Texas) | Berry phase effects on electron properties | Slides |

Prodan, Emil (Yeshiva University) | Tunneling conductance of molecular wires | Slides |

Reboredo, Fernando (Oak Ridge National Laboratory) | Fullerenes: a workbench for many-body theories benchmarks | Slides |

Reining, Lucia (CNRS-Ecole Polytechnique) | Ab initio calculations of electronic response - ingredients, results and challenges | Slides |

Sorella, Sandro (SISSA) | Recent progress with Lattice Regularized Diffusion Monte Carlo | Slides |

Werner, Philipp (Columbia University) | Diagrammatic Monte Carlo simulation of quantum impurity models | Slides |

Yang, Li (University of California at Berkeley) | GW-BSE Calculation of the Optical Response of Spin Polarized Materials and Nanostructures | Slides |

Zhang, Shiwei (College of William and Mary) | A stochastic independent-electron approach for correlated systems | Slides |

## 2007 | ||

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

Ceder, Gerbrand | Infusing 'experience' into first principle methods: The prediction of crystal structure | |

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

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

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

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

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

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

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

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

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

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

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

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

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

Mostofi, Arash | Electronic structure of DNA from maximally-localized Wannier functions | |

Rehr, J.J (U. Washington) | Theory and Interpretation of Deep-core X-ray and Electron Energy Loss Spectra | |

Rinke, Patrick (Fritz-Haber-Institut) | "Exact-exchange based quasiparticle energy calculations applied to (transition) metal nitrides: ScN, InN and more. | |

Trinkle, Dallas (U. Illinois Urbana-Champaign) | Material strength from first principles: Electronic structure and the solute/dislocation interaction | |

Van Schilfgaarde, Mark (Arizona State U) | Quasiparticle Self-Consistent GW Theory | |

Varga, Kalman (Vanderbilt U) | Quantum transport calculations with source and sink potentials | |

## 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 | |

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

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

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

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

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

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

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

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

Lazzeri, Michele (Universite' Pierre et Marie Curie) | Electron transport and hot phonons in carbon nanotubes | |

Oganov, Artem (ETH Zurich) | Crystal structure prediction with ab initio evolutionary algorithms | |

Ramprasad, Rampi (University of Connecticut) | The local dielectric permittivity in multi-component systems: Theory and Applications | |

Schultz, Peter (Sandia National Laboratory) | Defect levels in semiconductors: Is the "band gap problem" truly a problem? | |

Souza, Ivo (UC Berkeley) | Wannier interpolation for calculation of anomalous Hall conductivity in ferromagnets | |

Stengel, Massimiliano (University of California-Santa Barbara) | Origin of the dielectric dead layer in nanoscale capacitors | |

Tiago, Murilo L (The University of Texas at Austin) | Optical and electronic excitations in nanosystems from first-principles Green's function methods | |

Toulouse, Julien (Cornell University) | Multi-configurational density functional theory by decomposition of the electron-electron interaction into long-range and short-range contributions | |

Umari, Paolo (SISSA) | Linear and non-linear dielectric response of periodic systems from quantum Monte Carlo | |

Umrigar, Cyrus J (Cornell University) | Systematic elimination of fixed-node error by optimiziation of nodes of many-body wavefunction | |

## 2005 | ||

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

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

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

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

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

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

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

Cococcioni, Matteo | Nanoparticles under pressure | |

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

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

Ismail-Beigi, Sohrab (Yale University) | Excited State Forces from Ab Initio Green's Functions: Application to Self-trapped Excitons in Quartz | |

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

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

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

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 | |

Niu, Qian (The University of Texas at Austin) | Berry phase and the anomalous Hall effect | |

Pettifor, David (Oxford University) | Analytic bond-order potentials for modeling the growth of semiconductor films | |

Roundy, David (Cornell University) | Internal friction and the silicon divacancy | |

Sai, Na (UC San Diego) | Approach to steady state and dynamical corrections to DFT-LDA conductance in nanoscale conductors | |

Scuseria, Gustavo E (Rice University) | New density functionals applied to old problems | |

Thonhauser, Timo (Rutgers University) | Orbital Magnetization in Periodic Systems | |

White, Steve (UC Irvine) | Density Matrix Renormalization Group methods for quantum chemistry | |

Yanai, Takeshi (Oak Ridge National Laboratory) | Multiresolution quantum chemistry in multiwavelet bases | |

Zhang, Peihong (UC Berkeley) | Electron-phonon coupling, and phonon renormalization in metals | |

## 2004 | ||

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

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

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

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

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

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

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

Guo, Hong (McGill University) | Modeling Charge Transport in Molecular Electronics: a Combined DFT and Non-equilibrium Green's Function Approach | |

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

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

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

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

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

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

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

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

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

Neaton, Jeffrey B (LBNL and U.C. Berkeley) | First-principles Studies of Electron Transport through Nanostructures and Molecules Using a Scattering State Approach | |

Perdew, John P (Tulane University) | Meta-Generalized Gradient Approximation: Third Rung on the Ladder of Density Functional Approximations | |

Savrasov, Sergej Y (New Jersey Institute of Technology) | Electronic Structure Calculations with Dynamical Mean Field Theory | |

Spataru, Catalin (U.C. Berkeley) | Non-equilibrium Quasiparticle Spectrum of Highly Irradiated Semiconductors | |

Tsemekhman, Kiril (University of Washington) | Self-Consistent Implementation of Self-Interaction Corrected Density Functional Theory to Confined and Extended Systems | |

Yang, Weitao (Duke University) | Potential Functionals: Solution to the v-representability Problem and Theoretical Foundation for the Optimized Effective Potential in Density Functional Theory | |

## 2003 | ||

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

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

de Gironcoli, Stefano | LDA+U Calculation of Iron-Containing Minerals | |

Grinberg, Ilya | Ab Initio Based Modeling of Complex Disordered Oxides | |

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

Jacobsen, Karsten | Evolutionary Search Approach to Materials Design | |

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

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

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

Mele, Gene | Piezoelectric Effects in BN Tubes | |

Mella, Massimo | Computing Accurate Forces in Quantum Monte Carlo Using Pulay's Corrections and Energy Minimisation | |

Ogut, Serdar | Ab Initio Studies of Defects in Solids | |

Saven, Jeffery | Self-consistent Theories and Monte Carlo Methods With Applications to Designing and Sampling Protein Sequences | |

Shumway, John | Path Integral Monte Carlo Methods for Quantum Dots | |

Tiago, Murilo | Effects of Semicore States on the Quasiparticle Energy Band Structure of Si, Ge, and GaAs | |

Trinkle, Dallas | Atomistic Mechanisms of Martensitic Phase Transformation: Titanium HCP to Omega | |

Uberuaga, Blas Pedro | Accelerated Dynamics Methods | |

Umemoto, Koichiro | Amorphization and Other Pressure Induced Anomalies in H2O Ice | |

Vanderbilt, David | Dynamics of Berry-Phase Polarization in Time-Dependent Electric Fields | |

Wentzcovitch, Renata | Quasiharmonic thermodynamic properties of minerals | |

Woodward, Chris | Flexible Ab Initio Boundary Conditions: Simulating Isolated Dislocations in Metals | |

## 2002 | ||

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

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

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

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

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

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

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

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

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

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

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

Nardelli, Marco Buongiorno (North Carolina State University) | Polarization effects in nanotube structures | |

Pickard, Chris J. (Cambridge University) | First principles theory of the EPR g-tensor in solids: defects in quartz | |

Pickett, Warren E. (UC Davis) | Alkaline Earth Hexaborides: Whence the Ferromagnetism? | |

Saito, Susumu (Tokyo Institute of Technology) | Superconductivity Revisited: FET vs. Chemical Doping into Fullerite | |

Scalettar, Richard T. (UC Davis) | Correlated Calculations for Realistic Systems: the Cerium Volume Collapse | |

Souza, Ivo (Rutgers University) | First-Principles Approach to Insulators in Finite Electric Fields | |

Terakura, Kiyoyuki (Research Institute for Computational Sciences (RICS), Japan) | Attempts for Large-Scale Ab Initio Electronic Structure Calculations | |

Trave, Andrea (Princeton University) | Atomistic mechanisms of the pressure-induced collapse of quartz from first-principle simulations | |

Ventra, Massimiliano Di (Virginia Tech) | Transport in Nanoscale Conductors from First Principles | |

Wang, LinWang (LBNL) | Large scale electronic structure calculations: algorithms and methodology developments | |

Williamson, Andrew (Lawrence Livermore National Laboratory) | Quantum Monte Carlo Simulations of Semiconductor Nanostructures | |

Zettl, Alex (UC Berkeley/LBNL) | Experiments on the transport and mechanical properties of nanoscale materials | |

## 2001 | ||

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

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

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

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

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

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

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

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 | |

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

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

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

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

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

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

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

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

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

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

Rappe, Andrew (UPenn) | Efficient Algorithms and Compact Wavefunctions for VQMC | |

Rogers, Christopher (UPenn) | A Geometric Formulation of Quantum Stress Fields in Density Functional Theory | |

Schmidt, W. Gero (Uni. Jena) | Realistic Calculations of Surface Optical Properties: The Influence of Defects ,Self-energy and Excitonic Effects | |

Singh, David | Lattice Distortions and Local Structure in Piezoelectric Pb(ZrTi)O3 Alloys | |

van Schilfgaarde, Mark (Sandia) | GW Method Based on the Full-Potential LMTO Method | |

Vanderbilt, David (Rutgers University) | Exponential Decay Properties of Wannier Functions and Related Quantities | |

Zunger, Alex (NREL) | Pseudopotential Many-Body Theory of the Electronic Structure of 10**3 to 10**6 Atom Quantum Nanostructures | |

## 2000 | ||

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

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

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

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

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

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

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

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

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

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

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

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

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

Persson, Mats (Chalmers/Güteborg University) | Theory of Single Molecule Vibrational Spectroscopy and Microscopy | |

Röthlisberger, Ursula | Overcoming the Time Scale Problem in Ab Initio Molecular Dynamics Simulations | |

Roland, Christopher (North Carolina State University) | Theoretical Investigations of Quantum Transport through Carbon-Nanotube Devices | |

Savrasov, Sergej (Rutgers University) | Electronic Structure Calculations with Dynamical Mean Field Theory | |

Souza, Ivo (University of Illinois at Urbana-Champaign) | Polarization and Localization in Insulators: Generating Function Approach | |

Städele, Martin (University of Illinois at Urbana-Champaign) | Density-Functional Calculations with Exact Exchange | |

Staunton, Julie B (University of Warwick) | Spin Fluctuations in Nearly Magnetic Metals from ab-initio Dynamical Spin Susceptibility Calculations | |

Voter, Arthur (Los Alamos National Laboratory) | Methods for Accelerating Molecular Dynamics Simulation of Infrequent Events | |

## 1999 | ||

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

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

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

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

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

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

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

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

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 | |

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

Nardelli, Marco (North Carolina State University) | Electronic Transport From Localized Orbital Hamiltonians: Application to Carbon Nanotubes | |

Ortiz, Gerardo (Los Alamos National Lab) | Weak Ferromagnetism in the Electron Gas | |

Pedersen, Mark (Naval Research Lab) | Electronic Structure, Magnetic Ordering and Spin-Orbit Couplingin Molecular Scale Magnets | |

Perdew, John (Tulane University) | Jellium Surface Energy Revisited: Consistent Estimates from Density FunctionalTheory | |

Strechel, Ellen (Ford Motor Co) | Real-Space (or Gaussian-based), Wannier-like Non-orthogonal Orbitals in Linearscaling, Density-functional Calculations | |

Terakura, Kiyoyuki (Tsukuba) | Large Capability and 'Incapability of the Present ab initio Calculations in the Context of Transition-Metal Oxides | |

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 | |

Vasiliev, Igor (University of Minnesota) | Time Dependent LDA Computing the Optical Properties of Clusters | |

White, Steven (University of California, Irvine) | The Density Matrix Renormalization Group for O(N) Density Functional Calculations and for Quantum Chemistry | |

Wolvertson, Chris (Ford) | Large-Scale (100,000 atom) Coherent Alloy Morphologies from First Principles | |

## 1998 | ||

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

Arias, Tomás | Multiscale Monte Carlo Sampling for Total Energy Electronic Structure Calculations | |

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

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

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

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

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

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

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

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

Joannopoulos, John D | Deliberately Designed Materials: A Challenge for Ab Initio Investigations | |

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

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

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

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

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

Phillips, Robert (Brown) | Electronic Structure Without All of the Atoms: Linking Finite Elements and Quantum Mechanics | |

Ramer, Nicholas (U Penn) | Designed Nonlocal Pseudopotentials with Enhanced Transferability | |

Resta, Raffaele (U Trieste) | A Position Operator in Extended Systems | |

Rohlfing, Michael (U Cal Berkeley) | The Role of Electron-Hole Interaction in Ab Iizitio Calculations of Optical Absorption Spectra | |

Rudin, Sven (Georgetown) | Patterns and Hierarchies in Expansions of Nonorthogonal Slater Determinants | |

Savin, Andreas (CNRS & U Pierre et Marie Curie) | CI and DF: Multi-Determinant Wave Functions and Short-Range Density Functionals | |

Singh, David (Naval Research Lab) | The Weighted Density Approximation: Theory, Algorithms, and Applications | |

Soler, José (U Autónoma de Madrid) | SIESTA: A Versatile Program for Self-consistent Density Functional Order-N Calculations | |

Stephan, Uwe (UIUC) | Variational vs Projection Techniques -How Efficient and How Accurate Are Linear-Scaling Schemes? | |

## 1997 | ||

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

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

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

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

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

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

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

Hamann, Donald (Bell Labs & Lucent Technologies) | GGA's in Adaptive Coordinates- Theory and Critical Applications | |

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

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

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

Kim, Hanchul (U Minn) | Electronic and Structural Properties of the As Vacancy on the (110) Surface of GaA's | |

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

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

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

Nardelli, Marco Buongiorno (N Carolina State U) | Theory of Surfaces and Interfaces in Wide-Gap Nitrides | |

Nusterer, Ernst (IBM Zurich Research Lab) | Polar Molecules in Zeolite Catalysts: A PAW AB Initio Molecular Dynamics Study (96) | |

Pfrommer, Bernd (U Cal Berkeley) | Ab Initio Calculation of NMR Chemical Shifts in Solids | |

Rabe, Karin (Yale) | Ferroelectric Phase Transitions from First Principles | |

Rapisarda, Francesco (Johannes Kepler U) | Diffusion Monte Carlo Study of the Phase Diagram of Coupled Electron-Electron and Electron-Hole Layers | |

Rehr, John (U Washington) | Real-Space Multiple Scattering Calculations of X-Ray Absorption Spectra | |

Shirley, Eric (NIST) | Modeling Core-Hole Effects in X-Ray Absorption and Resonance Fluorescence | |

Sprik, Michiel (IBM Zurich) | Ab Initio Molecular Dynamics Simulation of Chemical Reactions | |

Tully, John (Yale) | Molecular Dynamics with Quantum Transitions | |

Vignale, Giovanni (U Missouri Columbia) | Superconductivity in Electron-Hole Double Layers | |

Waghmare, Umesh (Harvard) | Prediction of Enhanced Ductility in MoSi2 from First Principles | |

## 1996 | ||

Becke, Axel D (Queen's U) | Exact (Hartree-Fock) Exchange and Density Functional Theory | |

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Needs, Richard J (Cambridge U) | Quantum Monte Carlo Calculations for Solids | |

Ogut, Serdar (U Minnesota) | Defects and Energetics of Si Quantum Dots: A Real Space Approach | |

Pasquarello, Alfredo (IRRMA) | A First Principles Study of the Si-Si02 Interface: Relation Between Si 2p Core Level Shifts and Structure | |

Rabe, Karin M (Yale) | Anomalous Effective Charges and Far IR Optical Absorption of Intermetallic Semiconductors from First Principles | |

Rapcewicz, Krzysztof (North Carolina State U) | A Consistent Methodology for Calculating Surface and Interface Energies | |

Wei, Siqing (Georgia Tech) | Wavelets in Self-consistent Electronic Structure Calculations | |

Wentzcovitvh, Renata M (U Minn) | Pressure Induced Amorphization in Bas: A Possible Inhibited Dissociation | |

York, Darrin M (Harvard) | Quantum Mechanical Study of Aqueous Polarization Effects on Biological Macromolecules | |

## 1995 | ||

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Nightingale, Peter (University of Rhode Island) | Many-body correlations and many-body wave functions: an approach using invariants | |

Ordejon, Pablo (University of Illinois) | Linear Scaling Methods: The Path Towards Quantum Simulations in Very Large Systems | |

Steiner, Matthew (The Ohio State University) | Some advances in CI calculations: Partitioning and State-Selection | |

Tuckerman, Mark (University of Pennsylvania) | New molecular dynamics techniques for integrating the Car-Parrinello equations of motion | |

Vanderbilt, David (Rutgers University) | Overview of Variational Linear-Scaling Methods | |

Zhang, Shiwei (Los Alamos National Laboratory) | A Constrained Path Quantum Monte Carlo Method for Fermion Ground States | |

Zhong, Weiqing (Rutgers University) | Structural Phase Transitions in Cubic Perovskites From First Principles | |

## 1993 | ||

Arias, Thomas | Wavelets | |

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

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

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

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

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

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

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

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

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

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

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

Natoli, Vincent (Illinois) | Monte Carlo Studies of Solid Hydrogen | |

Northrup, John (Xerox) | Electronic structure of a single layer of Si calculated with the GW approximation | |

Ortiz, Gerardo (Illinois) | 2-D Fermions in a magnetic field: The Fixed-Phase Method | |

Pasquarello, Alfredo (IRRMA Lausanne) | Ab-Initio Molecular Dynamics for d-Electron System: Liquid Copper | |

Rappe, Andrew (Berkeley) | The Excitation Spectrum of the Fractional Quantum Hall Fluid | |

Resta, Rafaelle (SISSA Trieste) | Macroscopic electric polarization in density-functional theory: the Berry's phase approach | |

Scalettar, Richard (U.C. Davis) | Using a Novel Analytic Continuation Technique to Determine the Charge Transfer Gap of the Three Band Hubbard Model | |

Shirley, Eric (U.C. Berkeley) | Electron Excitations in Solid Undoped C60 | |

Stechel, Ellen (Sandia) | N-Scaling Algorithm for Density Functional Calculations of Metals and Insulators | |

Surh, Michael (Lawrence Livermore) | Phase Transitions in Solid Molecular Hydrogen | |

Umrigar, Cyrus (Cornell) | Comparison of Exact and Approximate Density Functionals: a Quantum Monte Carlo Study | |

White, Steven (U.C. Irvine) | The Density Matrix Renormalizaton Group | |

Zhu, Xuejun (AT&T;) | Wigner Crystal versus Quantum Hall Liquid: Finite Densities and Finite Temperatures | |

## 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 | |

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

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

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

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

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

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

Meade, R | Electromagnetic waves in periodic dielectric: the computation of photonic bandstructures | |

Parr, R | Two new ideas in density functionals: (i) Conjointness between T[rho] and K[rho]; and (ii) Direct calculation of T[rho] | |

Parrinello, M (IBM Zurich) | Large scale electronic structure calculations | |

Perdew, J (Tulane) | Generalized gradient approximation for exchange and correlation | |

Saito, S (NEC Res. Labs, Japan) | Density-density response function and one- electron Green's function in metal clusters | |

Sankey, O (Ariz. State) | Approximate ab initio dynamics | |

Scheffler, M (Fritz Haber Inst) | Alkali metal adsorption and diffusion on Al | |

Schluter, M (AT&T; Bell) | Superconductivity in C60 | |

Silvestrelli, P (SISSA) | Auxiliary field QMC for continuous systems | |

Singh, D | Attaining Car-Parrinello Scaling in Mixed Basis and LAPW Electronic Structure Methods | |

Takeuchi, N (SISSA) | Large reconstructions and disordering of Ge (111) | |

Wentzcowitz, R (SUNY, Stonybrook) | First Principles Molecular Dynamics with Variable Cell Shape | |

Wenzel, W (Ohio State) | Basis set reduction in Hilbert space | |

Wimmer, E (Biosym) | Chemical Energetics with DFT | |

Zhang, Q (NCSU) | C60 dynamics, isomerization, and precursors | |

## 1990 | ||

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

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

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

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

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

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

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

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

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

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

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

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

Norman, Mike (Argonne) | How to get band gaps for transition metal oxides | |

Schmidt, Kevin (Arizona State) | Correlated Wavefunction for the atoms He through Ne | |

Shirley, Eric (Illinois) | Quasiparticles and pseudopotentials__ | |

Smargiassi, Enrico (Oxford) | Calculations of free-energies | |

Stechal, Ellen (Sandia) | X-ra absorption in one-band Hubbard model for cuprates | |

Sullivan, Dan (N. Carolina) | Real-Space iterative electronic structure calculations: multigrid- based approach | |

Svane, Axel | Self-interaction correction calculations of transition metal oxides | |

Umrigar, Cyrus (Cornell) | Accelerated Variational Monte Carlo methods | |

Wan, Lin (Cornell) | New kinetic energy functionals | |

Yang, Weitao (Duke) | Direct calculation of electron density in density-functional theory | |

Zhu, Xuejun (Berkeley) | Theory of the quasiparticle mass in semiconductors | |

Zunger, Alex (NREL) | First-principles statistical mechanics of ordered and disordered systems | |

## 1989 | ||

Allen, Douglas | Subspace diagonalization | |

Baroni, Stefano | A novel technique for simulating the Hubard model | |

Car, Roberto | Dynamics of disorded materials | |

Ceperley, David | Pseudo-hamiltonians | |

Chan, Chiting | Tight Binding MD simulations | |

Christiansen, Phillip | Effective Potential QMC | |

Fahy, Steven | Variational QMC for solids | |

Fernando, Gayanath | MD for Metals | |

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

Kalia, Rajiv | Quantum Molecular Dynamics | |

Krotscheck, Eckhart | Short ranged structure of Inhomogenous Electron Gas | |

Mason, Bruce | Path integral Monte Carlo simulations of electron dynamics | |

Methfessel, M | Full Potential LMTO | |

Pederson, Mark | Optimized localized orbitals | |

Rehr, John | LDA for quasiparticles | |

Resta, Raffaele | Algorithms for Linear Response Functions | |

Reynolds, Peter | Core Damping | |

Shirley, Eric | Extended Norm-Conserving Pseudopotentials | |

Soler, Jose | Calculation of Forces in LAPW | |

Tarnow, Eugen | Total Energy minimizations | |

Trivedi, Nandini | GFMC calculations of the Heisenberg model | |

Umrigar, Cyrus | Determination of Wavefunctions with Quantum Monte Carlo | |

White, Steve | New developments in fermion Monte Carlo |