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.


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

726 records

Name Title and link to available abstract Slides


Andrade, Xavier The INQ code: reinventing the electronic-structure code
Bernardi, Marco Frontiers of First-Principles Electron-Phonon Interactions: Spinful, Data-Driven, and Parsimonious
Bonini, John Lattice dynamics with broken time reversal symmetry Slides
Cano, Jennifer Engineering topological phases with a superlattice potential Slides
Chen, Siyuan Forces, stress, and geometry optimization with auxiliary-field quantum Monte Carlo Slides
Eisenbach, Marcus Scalable First Principles Calculations for Alloys Slides
Fiedler, Lenz Demonstrating temperature transferability of neural network models replacing modern density functional theory Slides
Fromager, Emmanuel Ensemble density functional theory of electrons and nuclei Slides
Ghosh, Sayantani
Govoni, Marco Embedding theory and defects (virtual)
Gull, Emanuel Electronic Structure – a view from finite-temperature field theory Slides
Kozinsky, Boris Machine learning models of many-body atomic and electronic interactions
Larsson, Henrik Tensor network states for computing vibrational and electronic states
Naik, Mit TBethe Salpeter equation calculations in moiré superlattices with thousands of atoms in the unit-cell
Neogi, Sanghamitra Machine Learning Models to Assist Designing Atomic Environments in Semiconductor Heterostructures and Complex Alloys
Oppeneer, Peter Slides
Ping, Yuan Spin relaxation, dephasing and diffusion in solids from ab-initio density-matrix dynamics Slides
Rhone, Trevor David Artificial intelligence guided materials discovery of two-dimensional magnets
Tamblyn, Isaac A powerful yet inadequate tool - ML for electronic structure
Ullrich, Carsten (TD)DFT for noncollinear spins: orbital functionals, semilocal approximations, and xc torques Slides
Name Title and link to available abstract Slides


Artrith, Nongnuch (U. of Utrecht, NL) Machine-Learning Potentials for Accurate and Efficient Atomic-Scale Simulations
Basov, Dmitri (Columbia University) Shedding nano-light on quantum materials
Beck, Sophie (CCQ-Flatiron Institute) Charge self-consistency in DFT+DMFT
Car, Roberto (Princeton University) Large Scale Molecular Dynamics Simulations with the Deep Potential Method
Chang, Yueqing (UIUC) Effective spin-orbit models using correlated first-principles wave functions
Chen, Kun (CCQ-Flatiron Institute) Picasso’s bull study and the renormalized theory of valence electrons
Chetty, Nithaya (University of Witwatersrand) Richard Martin – a global inspiration for science and humanity
da Jornada, Felipe H. (Stanford University) Excited states in atomically thin moiré materials and their dynamics
Dabo, Ismaila (PennState) The DFT + U methodology, its implementations, and some applications
Dai, Zhenbang (UPenn) First-principles calculation of ballistic current
Fernandez-Serra, Marivi (Stony Brook University) Highly accurate and constrained density functional obtained with differentiable programming
Filippi, Claudia (U. of Twente, NL) Excited-state calculations with quantum Monte Carlo
Giustino, Feliciano (UT-Austin) Phonon-driven Rashba-Dresselhaus effect
Griffin, Sinead (Lawrence Berkeley Laboratory) Nonequilibrium Topological Materials in Space and Time
Ismail-Beigi, Sohrab (Yale University) Slave-boson approach for localized electronic interactions: methods and software
Lee, Joonho (Columbia University and Google Quantum AI) A Good Use of Quantum Computers in Quantum Monte Carlo Simulations of Molecules and Solids
Lehtola, Susi (Molecular Science Software Institute) On the reproducibility of density functional approximations
Liou, Kai-Hsin (UT-Austin) Real-space methods for large electronic structure calculations
Marianetti, Chris (Columbia University) Ground state of multi-orbital Mott systems via variational discrete action theory
Morales, Miguel (CCQ-Flatiron Institute) Auxiliary field quantum Monte Carlo of solids
Ndengue, Steve (University of Rwanda) Wavepacket studies of the water-dimer: New insights from 12D quantum dynamics
Rahman, Talat (University of Central Florida) Time-dependent properties of strongly correlated materials: building and applying an ab initio tool
Sherbert, Kyle (University of North Texas) Band theory on a quantum computer
Stengel, Max (Institut de Ciència de Materials de Barcelona) Flexoelectricity and long-range Coulomb interactions: from 3D to 2D
Sun, Yang (Iowa State University) Simulations of iron in the Earth’s inner core conditions
Name Title and link to available abstract Slides


Yang-Hao Chan (IAMS, Academia Sinica, Taiwan)Excitonic effects in optical-field-driven quasi 2D materials from time-dependent GW approachVideo -- DAY 2
Martin Claassen (University of Pennsylvania)Unconventional phases and topology in Moire heterostructuresVideo -- DAY 3
Valentino Cooper (Oak Ridge National Laboratory)Computational design strategy for disordered complex oxidesVideo -- DAY 4
Benjamin Fregoso (Kent State University)Higher order bulk photovoltaic effectsVideo -- DAY 2
Liang Fu (Massachusetts Institute of Technology)Electronic structure and correlated topological states in semiconductor moire systemsVideo -- DAY 4
Antoine Georges (Flatiron Institute, College de France)Strong Correlations in Multi-Orbital Materials: Beyond MottnessVideo -- DAY 4
Stephanie Hansen (Sandia National Laboratory)Benchmarking consistent observable and material properties from an average-atom model to predictions from time-dependent density functional theoryVideo -- DAY 4
Heather Kulik (Massachusetts Institute of Technology)(Not quite) doomed to fail: machine learning to detect and overcome limitations of DFT for strongly correlated materialsVideo -- DAY 3
Zhenglu Li (University of California, Berkeley, LBL)Linear-response GW perturbation theory (GWPT) method for correlation-enhanced electron-phonon interactions: semiconductors, metals and oxide superconductors Video -- DAY 1
Richard Martin (University of Illinois and Stanford)The US Africa Initiative on Electronic Structure and other activities in AfricaVideo -- DAY 2
Lukas Muechler (Flatiron Institute, Pennsylvania State University)Quantum embedding methods for correlated excited states of point defects: Case studies and challengesVideo -- DAY 1
Shyue Ping Ong (University of California, San Diego)Addressing Errors in Ab Initio Molecular Dynamics Predictions through Machine LearningVideo -- DAY 3
Raquel Queiroz (Weizmann Institute of Science)Origin of topology in the band structure of bismuthVideo -- DAY 3
Brenda Rubenstein (Brown University)Finite Temperature Auxiliary Field Quantum Monte Carlo in the Canonical EnsembleVideo -- DAY 4
Sandeep Sharma (University of Colorado, Boulder)Video -- DAY 1
James Shee (University of California, Berkeley)A new hope for the quantum-chemical modeling of transition metal compoundsVideo -- DAY 1
Eric L. Shirley (National Institute of Standards and Technology)Core holes, core hole memory and space quantization as electronic structure probesVideo -- DAY 1
Jagoda Sławińska (University of Groningen)Modeling of advanced relativistic materials in the PAOFLOW codeVideo -- DAY 3
David Spergel (Simons Foundation)The role of Simons Foundation in supporting Transformative ScienceVideo -- DAY 2
Liang Tan (Molecular Foundry, LBNL)Light-induced phase transitions and their effect on photocurrent Video -- DAY 1
Stepan Tsirkin (University of Zuerich)Towards ab initio theory for nonlinear transport phenomena with Berry-Boltzmann equations and Wannier functionsVideo -- DAY 2
Alexander Wietek (Flatiron Institute)Mott insulating states with competing orders in the triangular latticeVideo -- DAY 4


Picozzi, Silvia (Consiglio Nazionale delle Ricerche – Istituto SPIN, Italy) Spin-orbit coupling: a small interaction leading to rich physics Recording via Facebook, YouTube (closed captions available)
Jim Chelikowsky, Weiwei Gao, and Kai-Hsin Liou (University of Texas at Austin) Tutorial on PARSEC: real-space DFT. Overview (Computing The Properties of Materials in Real Space): recording, slides; PARSEC recording, slides; NanoGW recording, slides
Stepan Tsirkin and Xiaoxiong Liu (University of Zürich), Miguel Ángel Jiménez Herrera (Centro de Física de Materiales, San Sebastián, Spain), Patrick M. Lenggenhager (Paul Scherrer Institute, Switzerland) Tutorial on Wannier-Berri: Berry curvature and orbital moments. Reading and manual Zoom recording tutorial files and slides
Felipe Jornada (Stanford), Diana Qiu (Yale), Bradford Barker and David Strubbe (UC Merced), Zhenglu Li, Meng Wu, Yang-hao Chan, and Mauro del Ben (UC Berkeley/LBNL) Tutorial on BerkeleyGW: GW approximation and Bethe-Salpeter equation Suggested reading about GW/BSE. Instructors: Zoom recording, Youtube, Overview and practicalities, GW example, BSE presentation on YouTube, BSE slides, example files
Tadashi Ogitsu, Xavier Andrade, and Alfredo Correa (Lawrence Livermore National Laboratory) Tutorial on inq: modern C++ and plane-wave density functional theory Recording, overview slides, Inq slides


Abbamonte, Peter (Physics, University of Illinois) Concerning issues about the plasmon lifetime in some correlated metals
Chan, Garnet K. (Chemistry and Chemical Engineering, Caltech) Coupled cluster methods in the condensed phase Slides
Ertekin, Elif (MechSE, University of Illinois) First-principles modeling of defects and disorder in materials: some developments and some challenges
Galli, Giulia (The University of Chicago, Chemistry) Coupling first principles molecular dynamics and many body perturbation theory calculations
Grasselli, Federico (Scuola Internazionale Superiore di Studi Avanzati) Topological quantization and gauge-invariance of charge transport in liquid insulators Slides
Gropp, William (University of Illinois, National Center for Supercomputing Applications) Challenges in Programming The Next Generation of HPC Systems Slides
Kas, Joshua (Physics, University of Washington) Finite temperature cumulant Green's function approach for exchange, correlation, and thermodynamic properties of electronic systems
Luo, Ye (Computational Science Division, Argonne National Laboratory) Getting ready to model material properties at exascale with QMCPACK
Madhavan, Vidya (Physics, University of Illinois) Interaction effects and band structure information from quasiparticle interference and Landau level spectroscopy
Marom, Noa (MatSE, Carnegie Mellon University) N/A
Martin, Richard M. (Physics, Emeritus, University of Illinois; Dept of Applied Physics, Stanford University) ASESMA - The second decade 2020-2030 - New possibilities and opportunities Slides
Monserrat Sanchez, Bartomeu (Cavendish Laboratory, University of Cambridge) The effects of temperature on topological materials
Pantelides, Sokrates T. (EE, Vanderbilt University) Formation energies of charged defects – resolution of long-standing difficulties
Pierleoni, Carlo (Physical and Chemical Sciences, University of L’Aquila) Liquid-liquid phase transition in high pressure hydrogen by Quantum Monte Carlo methods
Pribram-Jones, Aurora (Chemistry and Chemical Biology, University of California, Merced) New Approaches to Temperature-Dependent Density Functional Approximations
Rabe, Karin M. (Physics and Astronomy, Rutgers, The State University of New Jersey) Competing phases and functional properties from first principles Slides
Sakai, Yuki (Inst. for Computational Engineering and Sci, University of Texas) Superconductivity and magnetism in amorphous carbon Slides
Shulenburger, Luke (Sandia National Laboratories) Progress from the Methods Development Effort of the Center for the Predictive Simulation of Functional Materials
Wagner, Lucas K. (Physics, University of Illinois) Benchmarking high accuracy methods on realistic systems Slides
Zhang, Linfeng (Applied and Computational Mathematics, Princeton University) Boosting Ab-initio Molecular Dynamics with Deep Learning Slides


Allen, Philip (Stony Brook) Beyond quasiparticles: computing features of spectral functions Slides
Baer, Roi (Hebrew U) Stochastic Methods for Electronic Structure and Dynamics
Bravaya, Ksenia Temporary anions: electronic structure and spin-forbidden chemistry.
Carleo, Giuseppe (Flatiron) Neural-network quantum states
da Jornada, Felipe (Berkeley) Ab initio Green's-Function Approach for 3- and 4-Particle Correlated Excitations: Trions and Biexcitons
Distasio, Rob (Cornell) Attacking the Strong Scaling Limit in Condensed-Phase Hybrid Density Functional Theory
Dou, Wenjie (Penn) Nonadiabatic dynamics at molecule-metal interfaces: Surface hopping vs electronic friction
Draxl, Claudia (Berlin) Probing the LDA-1/2 method for solids and molecules, and as a starting point for the GW approach
Dreyer, Cyrus (Rutgers) Current-density implementation for calculating flexoelectric coefficients
Holtzwarth, Natalie (Wake Forest) Perspectives on the Projector Augmented Wave Method (PAW) Slides
Kanai, Yosuke Electronic Stopping from Non-equilibrium Real-Time TDDFT Simulations: Development and Applications
Lambrecht, Daniel (Pitt) Tackling the Inverse Design Problem in Quantum Chemistry
MacDonald, Allen (UT Austin) Electronic Structure Theory for Electron-Electron Interaction Physics in Semimetals and Semiconductors Slides
Maitra, Neepa (Hunter) New Approaches to Correlated Electron and Electron-Ion Dynamics
Mele, Gene (Penn) Optically Controlled Orbitronics on the Triangular Lattice Slides
Millis, Andy (Columbia) New developments in DMFT.
Motta, Mario (Caltech) Calculation of general ground-state properties and interatomic forces by the auxiliary-fields quantum Monte Carlo method
Neuscamann, Eric (Berkeley) Exciting and Downsizing Wave Functions in Variational Monte Carlo Slides
Pemmaraju, Das (LBNL) Velocity gauge real-time TDDFT simulations of time-domain valence and core-level spectroscopies in solid-state systems
Pickard, Chris (Cambridge) From random " sensible" structures to new materials
Piecuch, Piotr Toward Exact Quantum Chemistry: High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions Slides
Reichman, David (Columbia) Accelerating Auxiliary Field Quantum Monte Carlo
Schleife, Andre (UIUC) First-principles description of dielectric screening and excitonic effects in semiconductors
Shiozaki, Toru (Northwestern) CASPT2 nonadiabatic photochemical dynamics
Wu, Liang (Penn) Band geometry and nonlinear optical studies on polar Weyl semimetals
Wu, Xifan (Temple) Why does hydronium diffuse faster than hydroxide in liquid water?
Yang, Jing (Penn) Hybrid density functional pseudopotential
Yang, Weitao (Duke) Localized Orbital Scaling Correction for Systematic Elimination of Delocalization and Static/Strong Correlation Error in Density Functional Approximations


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


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


Bernardi, 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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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?


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


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


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


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


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


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


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