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 over the past 20 years.
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).
We have the materials from many workshops, but are missing a few years. You can upload files you might have at http://cms.mcc.uiuc.edu/wiki/display/mccfiles/Home.
572 records
| Name | Title and link to available abstract | Slides |
|---|---|---|
2009 | ||
| Aliano, Antonio (Department of Chemistry, University of California, Davis; Polytechnical School, Turin, Italy) | Optical properties of nanostructures from novel density matrix based methods | |
| Andreussi, Oliviero (Massachusetts Institute of Technology Department of Material Science and Engineering) | Room temperature ionic liquids as electrolytes in lithium battery applications | |
| Banerjee, S. (Department of Physics, University of California, Davis) | Tight-binding modeling and low-energy behavior of the semi-Dirac point | |
| Barraza-Lopez, Salvador (School of Physics, Georgia Tech) | Calculation of the contact resistance through graphene with realistic metal contacts | |
| Beaudet, Todd D. (Department of Physics, University of Illinois) | Quantum Monte Carlo study of molecular titanium dihydride | |
| Bonini, Nicola (Massachusetts Institute of Technology) | Low thermal conductivity materials from first principles | |
| Cancio, Antonio C. (Ball State University) | Density functional theories using the laplacian of the density: Developing a practical humerical meta-GGA | |
| Chan, J.A. (National Renewable Energy Laboratory) | Cancellation of non-lineraity for energy vs. occupation producers polarons and diminishes ferromagnetic interactions in Zn-VI:Vzn | |
| Chan, J.A. (National Renewable Energy Laboratory) | Electronic correlation impedes ferromagnetism via cation vacancies in Zn-chalcogenides | |
| Cheng, Hai-Ping (Quantum theory project, University of Florida) | Comparative study of metal clusters by quantum Monte Carlo method | |
| Choi, Woon Ih (National Renewable Energy Laboratory) | Divacancy-Nitrogen-Assisted Transition Metal Dispersion and Hydrogen Adsorption in Defective Graphenes: A First-Principles Study | |
| Chou, Mei-Yin (School of Physics, Georgia Tech) | Calculation of the contact resistance through graphene with realistic metal contacts | |
| Cohen, R.E. (Carnegie Institution of Washington) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |
| Coleman, Neal (Ball State University) | Density functional theories using the laplacian of the density: Developing a practical humerical meta-GGA | |
| Donadio, Davide (Department of Chemistry, University of California, Davis) | Infrared and Raman spectra of water and simple solvated ions from ab-initio molecular dynamics | |
| Donadio, Davide (Department of Chemistry, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations | |
| Donadio, Davide (Department of Chemistry, University of California, Davis) | Thermal transport at the nanoscale | |
| Donadio, Davide (Department of Chemistry, University of California, Davis) | New algorithms and implementations for large-scale first-principles molecular dynamics | |
| Driver, K.P. (Ohio State University) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |
| Du, Yaojun (Department of Physics, Wake Forest University) | Simulations of Li-ion migration in LiPON electrolytes | |
| Duchemin, Ivan (Department of Applied Science, University of California, Davis) | New algorithms and implementations for large-scale first-principles molecular dynamics | |
| Eriksson, O. (Department of Physics, Uppsala University) | Strong Anharmonicity Drives the W(001) Surface Phase Transition | |
| Eriksson, Olle (Department of Physics, Uppsala University) | The Self Consistent Ab Initio Lattice Dynamical method | |
| Fong, C.Y. (Department of Physics, University of California, Davis) | Origin of large moments in MnxSi1-x at small x | |
| Galli, Giulia (Department of Chemistry, University of California, Davis) | Infrared and Raman spectra of water and simple solvated ions from ab-initio molecular dynamics | |
| Galli, Giulia (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods | |
| Galli, Giulia (Department of Chemistry, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations | |
| Galli, Giulia (Department of Chemistry, University of California, Davis) | The nature and strength of inter-layer bonding in graphite | |
| Galli, Giulia (Department of Chemistry, University of California, Davis) | van der Waals interactions in weakly-bonded molecular systems from first principles: An adiabatic-connection fluctuation-dissipation theorem approach | |
| Galli, Giulia (Department of Chemistry, University of California, Davis) | Thermal transport at the nanoscale | |
| Galli, Giulia (Department of Chemistry, University of California, Davis) | New algorithms and implementations for large-scale first-principles molecular dynamics | |
| Galli, Giulia (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides | |
| Garg, Jivtesh (Massachusetts Institute of Technology) | Low thermal conductivity materials from first principles | |
| Ghiringhelli, Luca (Fritz-Haber Institute, Berlin, Germany) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations | |
| Grant, Paul M. (IBM Research Staff Member, Emeritus) | Electronic structure of rocksalt copper monoxide – a proxy for high temperature superconductivity | |
| Gygi, Francois (Department of Applied Science, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations | |
| Gygi, Francois (Department of Applied Science, University of California, Davis) | New algorithms and implementations for large-scale first-principles molecular dynamics | |
| Gygi, Francois (Department of Applied Science, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure | |
| Han, Myung Joon (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors | |
| Han, Myung Joon (University of California, Davis) | First-principle simulation of Cerium compounds | |
| He, Yuping (Department of Chemistry, University of California, Davis) | Thermal transport at the nanoscale | |
| Hennig, Richard (Cornell University, Department of Materials Science and Engineering) | Quantum Monte Carlo calculations of benzene dimers | |
| Holzwarth, N. A. W. (Department of Physics, Wake Forest University) | Simulations of Li-ion migration in LiPON electrolytes | Slides |
| Jhi, Seung-Hoon (Department of Physics, Pohang University of Science and Technology) | Divacancy-Nitrogen-Assisted Transition Metal Dispersion and Hydrogen Adsorption in Defective Graphenes: A First-Principles Study | |
| Jr., Louis G. Hector, (General Motors Technical Center, Warren, Michigan) | Mg solid solution strengthening from first principles | |
| Junes, Jan (University of California, Davis) | Microscopic theory of many- electron behavior | |
| Kasinathan, Deepa (University of California, Davis) | Microscopic theory of many- electron behavior | |
| Katsnelson, M. I. (Institute for Molecules and Materials, Radboud University) | Strong Anharmonicity Drives the W(001) Surface Phase Transition | |
| Katsnelson, Mikhail (Institute for Melecules and Materials, Radbound University) | The Self Consistent Ab Initio Lattice Dynamical method | |
| Kaur, Amandeep (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides | |
| Kent, Paul (Oak Ridge National Laboratory) | Comparative study of metal clusters by quantum Monte Carlo method | |
| Kim, Jeongnim (National Center for Supercomputing Applications, Materials Computation Center for University of Illinois) | Quantum Monte Carlo study of molecular titanium dihydride | |
| Kim, Yong-Hyun (National Renewable Energy Laboratory; Graduate School of Nanoscience and Technology, Korea Advanced Institute of Science and Technology) | Divacancy-Nitrogen-Assisted Transition Metal Dispersion and Hydrogen Adsorption in Defective Graphenes: A First-Principles Study | |
| Kim, Kwiseon (National Renewable Energy Laboratory) | Divacancy-Nitrogen-Assisted Transition Metal Dispersion and Hydrogen Adsorption in Defective Graphenes: A First-Principles Study | |
| Kopernik, Klaus (University of California, Davis) | Microscopic theory of many- electron behavior | |
| Lany, S. (National Renewable Energy Laboratory) | Cancellation of non-lineraity for energy vs. occupation producers polarons and diminishes ferromagnetic interactions in Zn-VI:Vzn | |
| Lany, Stephan (National Renewable Energy Laboratory) | Electronic correlation impedes ferromagnetism via cation vacancies in Zn-chalcogenides | |
| LeVee, Amy (Yeshiva University) | Tunneling transport in molecular devices with semiconducting leads | |
| Li, Tianshu (Department of Chemistry, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations | |
| Li, Yan (Department of Chemistry, University of California, Davis) | van der Waals interactions in weakly-bonded molecular systems from first principles: An adiabatic-connection fluctuation-dissipation theorem approach | |
| Li, Yan (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides | |
| Liu, Kai (Department of Physics, University of California, Davis) | Origin of large moments in MnxSi1-x at small x | |
| Lu, Deyu (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods | |
| Lu, Deyu (Department of Chemistry, University of California, Davis) | van der Waals interactions in weakly-bonded molecular systems from first principles: An adiabatic-connection fluctuation-dissipation theorem approach | |
| Martin, Richard M. (Department of Physics, University of Illinois) | Quantum Monte Carlo study of molecular titanium dihydride | |
| Martin, Richard M. (University of Illinois at Urbana-Champaign) | Application of Energy Density Method for Crystalline Defects | |
| Marzari, Nicola (Massachusetts Institute of Technology) | Low thermal conductivity materials from first principles | |
| Marzari, Nicola (Massachusetts Institute of Technology Department of Material Science and Engineering) | Room temperature ionic liquids as electrolytes in lithium battery applications | |
| Matsumoto, Munehisa (University of California, Davis) | First-principle simulation of Cerium compounds | |
| Militzer, B. (University of California at Berkeley) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |
| Needs, R. (University of Cambridge) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |
| Nguyen, Viet (Department of Chemistry, University of California, Davis) | van der Waals interactions in weakly-bonded molecular systems from first principles: An adiabatic-connection fluctuation-dissipation theorem approach | |
| Pardo, V. (Department of Physics, University of California, Davis; Departamento de Fisica Aplicada, Universidadde Santiago de Compostela) | Tight-binding modeling and low-energy behavior of the semi-Dirac point | |
| Pask, J.E. (Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore) | Origin of large moments in MnxSi1-x at small x | |
| Pickett, Warren (University of California, Davis) | Microscopic theory of many- electron behavior | |
| Pickett, W. E. (Department of Physics, University of California, Davis) | Tight-binding modeling and low-energy behavior of the semi-Dirac point | |
| Pickett, Warren E. (*Department of Physics, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure | |
| Pickett, Warren (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides | |
| Pickett, Warren E. (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors | |
| Ping, Yuan (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods | |
| Prodan, Emil (Yeshiva University) | Tunneling transport in molecular devices with semiconducting leads | |
| Rios, P. Lopez (University of Cambridge) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |
| Rocca, Dario (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods | |
| Rocca, Dario (Department of Chemistry, University of California, Davis) | van der Waals interactions in weakly-bonded molecular systems from first principles: An adiabatic-connection fluctuation-dissipation theorem approach | |
| Rudin, Sven P. (Theoretical Division, Los Alamos National Laboratory) | Strong Anharmonicity Drives the W(001) Surface Phase Transition | |
| Rudin, Sven (Theoretical Division, Los Alamos National Laboratory) | The Self Consistent Ab Initio Lattice Dynamical method | |
| Savrasov, Sergey Y. (*Department of Physics, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure | |
| Savrasov, Sergey Y. (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors | |
| Savrasov, Sergey (University of California, Davis) | First-principle simulation of Cerium compounds | |
| Schwarz, Kathleen A. (Cornell University, Department of Chemistry and Chemical Biology) | Quantum Monte Carlo calculations of benzene dimers | |
| Shaughnessy, M. (Department of Physics, University of California, Davis) | Origin of large moments in MnxSi1-x at small x | |
| Singh, R. R. P. (Department of Physics, University of California, Davis) | Tight-binding modeling and low-energy behavior of the semi-Dirac point | |
| Snow, Ryan (Department of Physics, University of California, Davis) | Origin of large moments in MnxSi1-x at small x | |
| Sorella, Sandro (SISSA, Trieste, Italy) | The nature and strength of inter-layer bonding in graphite | |
| Souvatzis, A. (Theoretical Division, Los Alamos National Laboratory) | Strong Anharmonicity Drives the W(001) Surface Phase Transition | |
| Spanu, Leonardo (Department of Chemistry, University of California, Davis) | The nature and strength of inter-layer bonding in graphite | |
| Toulouse, Julien (Université Pierre et Marie Curie, France) | Quantum Monte Carlo calculations of benzene dimers | |
| Towler, M. (University of Cambridge) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |
| Trinkle, Dallas R. (University of Illinois at Urbana-Champaign) | Application of Energy Density Method for Crystalline Defects | |
| Trinkle, Dallas R. (Department of Materials Science and Engineering, Univ. of Illinois) | Mg solid solution strengthening from first principles | |
| Umrigar, Cyrus (Cornell University, Department of Physics) | Quantum Monte Carlo calculations of benzene dimers | |
| Wilkins, J.W. (Ohio State University) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |
| Wu, Yuning (Quantum theory project, University of Florida) | Comparative study of metal clusters by quantum Monte Carlo method | |
| Wu, Z. (University of California at Berkeley) | High-temperature high-pressure properties of silica from quantum Monte Carlo | |
| Yang, L.H. (Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore) | Origin of large moments in MnxSi1-x at small x | |
| Yasi, Joseph A. (Department of Physics, Univ. of Illinois, Urbana-Champaign) | Mg solid solution strengthening from first principles | |
| Yin, Zhiping (University of California, Davis) | Microscopic theory of many- electron behavior | |
| Yin, Zhiping (*Department of Physics, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure | |
| Yin, Quan (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides | |
| Yin, Zhiping (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors | |
| Yin, Quan (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors | |
| Ylvisaker, Erik (University of California, Davis) | Microscopic theory of many- electron behavior | |
| Ylvisaker, Erik (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides | |
| Yu, Min (University of Illinois at Urbana-Champaign) | Application of Energy Density Method for Crystalline Defects | |
| Zhang, Cui (Department of Chemistry, University of California, Davis) | Infrared and Raman spectra of water and simple solvated ions from ab-initio molecular dynamics | |
| Zunger, A. (National Renewable Energy Laboratory) | Cancellation of non-lineraity for energy vs. occupation producers polarons and diminishes ferromagnetic interactions in Zn-VI:Vzn | |
| Zunger, Alex (National Renewable Energy Laboratory) | Electronic correlation impedes ferromagnetism via cation vacancies in Zn-chalcogenides | |
2008 | ||
| Bajdich, Michal (North Carolina State University) | Slater determinant and pfa an expansions for wave functions in electronic structure QMC | |
| Barraza-Lopez, Salvador (Virginia Tech) | The interaction between a molecular magnet monolayer and a metallic surface | |
| Beaudet, Todd (UIUC) | Molecular hydrogen adsorbed on benzene: insights from a quantum Monte Carlo study | |
| Chen, Yun-Wen (University of Florida) | First-pinciples study of -quartz (0001) surface and its interaction with water layers | |
| Chen, Hanghui (Yale University) | A First Principle Study of LaAIO3/SrTiO3 Heteointerfaces | |
| Coh, Sinisa (Rutgers University) | Is electric polarization well-defined in a Chern insulatoR? | |
| Driver, K.P (The Ohio State University) | Quantum Monte Carlo Study of the Elastic Instability of Stishovite Under Pressure | |
| Fellinger, Michael (The Ohio State University) | Development of an embedded atom method potential for vanadium | |
| Garg, Jivtesh | Ab-initio simulations of grain boundary sliding in aluminum and nickel | |
| Garrity, K.F (Yale University) | Phase Diagram of Sr on Si (100): a first-principles study | |
| He, Jun (Argonne National Laboratory) | The Effects of Surface and Interface Compensation on the Polarization in Ferroelectric PbTiO3 Ultrathin Films | |
| Hodak, Miroslav (North Carolina State University) | Hybrid DFT/DFT study of Cu(II) binding to prion protein | |
| Huda, Muhammad (National Renewable Energy laboratory) | Electronic Structure of ZnO:GaN Compounds: Asymmetric Bandgap Engineering | |
| Jiang, jie (NC State University) | Edge states and defects in carbon nanoribbons | |
| Johnston, Karen (1Max-Planck Institute for Polymer Research) | Adsorption of organic molecules on the Si (001) surface | |
| Kim, Seungchul (Seoul National University) | Origin of Unusual Electronic and Atomic Structures of Epitaxial Graphene on SiC | |
| Kolorenc, Jindrich (North Carolina State University) | Diffusion Monte Carlo study of compressed FeO | |
| Kovacik, Roman (Trinity College Dublin) | Calculation of maximally localized Wannier functions and hopping parameters for LaMnO3 | |
| Lau, Kah (George Washington University) | Kinetic Monte Carlo simulation of the Yttria Stabilized Zirconia (YSZ) fuel cell | |
| Malashevich, Andrei (Rutgers University) | First-principles study of improper ferroelectricity in TbMnO3 | |
| Nduwimana, A (Clark Atlanta University) | Spatial charge confinement in core-shell nanowire heterostructures | |
| Parker, William (The Ohio State University) | New density functional and backflow transformation applied to Si interstitial defects | |
| Petruzielo, F (LASSP) | Compact and accurate quantum Monte Carlo wave functions for first row atoms | |
| Rudin, Sven (Los Alamos National laboratory) | Hysteretic Phase Transition Predicted in Indium-Plutonium Alloy | |
| Salvetti, M | Strain-dependence of the superconducting critical temperature Tc in Al and Nb from first principles | |
| Subedi, Alaska (University of Tennesee) | Bonding in Zintl phase hydrides: Density functional calculations for SrAlSiH, SrAl2H2, SrGa2H2 and BaGa2H2 | |
| Tang, Hui (Yale University) | Buckling of Boron Sheets and Nanotubes: A First Principle Study | |
| Wu, Henry (UIUC) | Cu/Ag EAM potential optimized for heteroepitaxial diffusion from ab initio data | |
| Xu, Xiao (Wake Forest University) | Projector Augmented Wave Formulation of Optimized Effective Potential Density Functional Theory - PAW-OEP | |
| Yu, Min (UIUC) | Energy Density Method on semiconductor | |
| Yu, Liping (North Carolina State University) | Local dielectric permittivity profiles of sapphire/polypropylene interfaces | |
| Zhang, G (Indiana State University) | First-principles theory for femtomagnetism | |
2006 | ||
| Abtew, Tesfaye (Ohio University) | Hydrogen diffusion and its consequences in light exposed a-Si:H | |
| Baletto, Francesca | Structural effect induced by excess charges on ice systems | |
| Bonini, N | Anharmonic effects in graphene, graphite and carbon nanotubes: thermal expansion and phonon lifetimes | |
| Cancio, Antonio (Ball State University) | Developing an empirical Laplacian-based model for the exchange-correlation energy | |
| Driver, Kevin (The Ohio State University) | Quantum Mechanical Predictions of Defect Properties for Realistic Device Simulations | |
| Du, Yaojun (Wake Forest University) | Li-ion diffusion mechanisms in y-Li3PO4 electrolytes | |
| Güçlü, A (Cornell University) | Electron Localization in Strongly Correlated Quanrum Dots | |
| Herwadkar, Aditi (Case Western Reserve University) | Electronic structure calculations of transition metal and rare earth nitrides ising LSDA+U | |
| Holzwarth, N.A.W (Wake Forest University) | Electronic structures of four crystalline phases of FPO4 | |
| Inam, F (Ohio University) | Simulaiton of liquid and amorpous Germanium diselenide surfaces | |
| Ismail-Beigi, Sohrab (Yale University) | Ab initio prediction of the electronic and optical properties of single-walled GaN nanotubes | |
| Jochym, Dominik (Durham University) | Non-local study of exchange-correlation holes in model metal surfaces | |
| Jungthawan, Sirichok (Suranaree University of Technology) | Direct enumeration of alloy con gurations for semiconductor electronic structure properties | |
| Kent, P (Oak Ridge Naional Laboratory) | Density functional calculations of the magnetic structure of FePt nanoparticles | |
| Kim, Jeongnim (UIUC) | Development of qmcPACK | |
| Kolliias, Alexander (Purdue Universtiy) | Large STO-NG expansions for All Electron Quantum Monte Carlo Trial Functions | |
| Lee, Byounghak (Lawrence Berkeley National Laboratory) | Exchange-Correlation in Screened-Exchange Density Functional Methods | |
| Li, Shen (Rutgers University) | Ferroelectricity and multiferroicity in the Dion-Jacobson compounds ABiNb2O7, A=Cs, (MnCl), from rst principles | |
| Lin, Pei (Georgia Institute of Technology) | Ab Initio Study of Helium Cluster Formation at the Vacancy in Palladium | |
| Lukashev, Pavel (Case Western Reserve University) | Structural and Electronic Properties of Copper Sulfides | |
| Malashevich, Andrei (Rutgers University) | First-principles study of polarization and piezoelectric properties of MgxZn1-xO | |
| Mattson, William (U.S. Army Research Laboratory) | First-Principles Calculation of the Diamond Shock Hugoniot | |
| Mostofi, Arash | ONETEP: Linear Scaling DFT with Plane-Waves- Mehods and Applications | |
| Nduwimana, Alexis (Georgia Institute of Technology) | Confinement and surface effects on the piezoelectric properties of ZnO and AlN nanowires | |
| Parker, William (The Ohio State University) | Testing Approximations in Quantum Mont Carlo on Silicon Single Self-interstitial Defects | |
| Prneda, Miguel (University of California, Berkeley) | Dynamics of wave packets under electric fields | |
| Thonhauser, Timo (Rutgers University) | Churning the Chern Numbers: An Investigation of the Insulator/Chern-Insulator Transition | |
| Trimarchi, Giancarlo (National Renewable Energy laboratory) | Determination of crystal structure by evelutionary algorithms | |
| Wadehra, Amita (The Ohio State University) | Density functional study of charged self-interstitials in silicon | |
| Walter, Eric (College of William and Mary) | Hartree-Fock Pseudopotentials within the Opium Package | |
| Wang, Xinjie (Rutgers University) | Dependence of anomalous Hall effect on spin-orbit coupling strength in bcc Fe | |
| Wood, Brandon | A first-principles molecular dynamics study of hydrogen diffusion in select fuel-cell materials | |
| Wu, Xifan (Rutgers University) | Wannier-based definition of layer polarizations in perovskite superlattices | |
| Yan, Jia-An (Georgia Institute of Technology) | Quantum Size Effect in the Electronic Properties of Silicon Nanowires | |
| Yang, Li (Georgia Institute of Technology) | Electronic Structure of Core-Shell Semiconductor nanowires | |
| Yates, Jonathan (Lawrence Berkeley National Laboratory) | Probing the ab-initio Fermi surface efficiently using Wannier interpolation | |
2005 | ||
| Abraham, Yonas (Targacept, Inc) | DYNEVA: Electronic Eigenvalue descriptors derived from quantum molecular dynamics | |
| Anderson, James (McMaster University) | Fukui Functions in Dewar Molecules | |
| Bennett, Joseph (University of Pennsylvania) | Opium Generated Pseudopotentials | |
| Bonini, Nicola | Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111) | |
| Bonini, Nicola | Structural, vibrational and thermodynamical properties of carbon allotropes from first-principles: form graphite to nanotubes | |
| Cancio, Antonio (Ball State University) | Empirical Laplacian-based model of the adiabatic exchange-correlation energy density in Si | |
| Casula, Michele (SISSA) | Lattice regularized diffusion Monte Carlo | |
| Choi, Hyoung Joon (Korea Institute for Advanced Study) | Structures and electronic structures of K3C60 monolayers | |
| Clark, Bryan (University of Illinois at Urbana-Champaign) | Calculation of off-diagonal long range order in Bulk 4He | |
| Conley, Kevin (Wake Forest University) | A Four-Component Relativistic PAW Method | |
| Dabo, Ismaila | Vibrational Recognition of CO adsorption sites on transition metal surfaces | |
| Delaney, Kris (University of Illinois at Urbana-Champaign) | Coupled Electron-Ion Monte Carlo Study of Hydrogen | |
| Diéguez, Oswaldo (Rutgers University) | First-principles simulations at constant electric polarization | |
| Dion, Maxime (Rutgers University) | Scaling in time dependent current density functional theory | |
| Driver, Kevin (The Ohio State University) | Diffusion Monte Carlo Study of Single-, Di- and Tri-Interstitials in Silicon | |
| Du, Yaojun (The Ohio State University) | From point defects to the extended structure in Si | |
| Esler, Kenneth (University of Illinois at Urbana-Champaign) | PIMC for Heavy Atoms with Pseudo-Hamiltonians | |
| Güçlü, A (Cornell University) | Quantum Monte Carlo study of composite fermions in quantum dots | |
| Hino, Osamu (Cornell University) | Finite Expectation Value Coupled Cluster Method | |
| Holzwarth, N.A.W (Wake Forest University) | The electronic structure of zeta-BEDT-TTF.PF6 a comparison of self-consistent field and Hubbard model analyses | |
| Khoo, K (University of California at Berkeley) | First-principles study of the conductance of hydrogen-decorated nanojunctions | |
| Kim, Kwiseon (National Renewable Energy Laboratory) | Atomistic material design by optimization for semiconductor nanostructures | |
| Kinoshita, Tomoko (Cornell University) | Coupled cluster method tailored by configuration interaction | |
| Koentopp, M (Rutgers University) | Molecular conductance at finite voltage: bias driven evolution of Kohn-Sham orbitals | |
| Kozinsky, Boris | Dielectric properties of single-wall carbon nanotubes from first-principles | |
| Kudin, Konstantin (Princeton university) | Free energy profile along a discretized reaction path via the hyperplane constraint force and torque | |
| Laref, A (National Taiwan University) | Magnetism of Fe/BN-Nanotube Hybrid Structure | |
| Lee, Chi-Cheng (Brookhaven National Laboratory and Tamkang University) | Electronic symmetry breaking probed via local in-gap excitations in NiO and CoO: application of first-principles Wannier functionsto linear response of strongly correlated systems | |
| Lee, Young-Su | Engineering the electronic structure and transport properties of carbon nanotubes via sidewall chemical functionalizations: a first-principle approach | |
| Mason, Sara (University of Pennsylvania) | Orbital-speci c contributions to chemisorption | |
| Mostofi, Arash (University of Cambridge) | ONETEP: Linear Scaling DFT with plane-waves: methods and applications | |
| Nakhmanson, Serge (Rutgers University) | Polarization enhancement in two- and three-component ferroelectric superlattices | |
| Neaton, J (Lawrence Berkeley National Laboratory) | Correlation and electronic level alignment at metal-molecule interfaces: benzene on graphite | |
| Niu, Qian (University of Texas) | Berry phase and the anomalous Hall effect | |
| nu-ESPRESSO (SISSA) | The nu-ESPRESSO deveplopment project | |
| Nunez, Matias (North Carolina State University) | Tuning the Schottky barrier height at interfaces between metals and crystalline oxides | |
| Parker, Williams (The Ohio State University) | Diffusion Monte Carlo Study of Single-, Di- and Tri-Interstitials in Silicon | |
| Petrosyan, A (Molecule Structure Research Center NAS of Armenia) | Electron density distribution in N-oxalyl-L-arginine (nola) crystal | |
| Scherlis, Damian | Multiplet splittings in organometallic compunds: a GGA+U approach | |
| Scherlis, Damian | Stacking of conjugated oligomers and polymers in vacuum and in solution from first-principles | |
| Shin, Young-Han (University of Pennsylvania) | Nucleation and growth mechanism of ferroelectric domain-wall motion | |
| Shin, Daejin (Arizona State University) | Fixed-phase path integral monte carlo simulations of quantum dots in magnetic fields | |
| Shumway, John (Arizona State University) | Path integral Monte Carlo simulations of nanowires and quantum point contacts | |
| Sit, P | Electron-transfer diabatic free-energy surfaces from first-principles molecular dynamics | |
| Tangney, Paul (Lawrence Berkeley National Laboratory) | Velocity dependence of sliding friction between concentric nanotubes | |
| Thompson, Scott (University of Georgia) | A Theoretical Study of Copper Adsorption on the (110) Surface of TiO2 | |
| Trinkle, D (Air Force Research Laboratory and The Ohio State University) | Martensitic phase transitions in Titanium at the atomic length scale | |
| Umari, P | Dielectric Response of Periodic Systems from Quantum Monte Carlo Calculations | |
| Umriar, Cyrus (Cornell University) | Energy and variance optimization of many-body wave functions | |
| van Faassen, Meta (Rutgers University) | Excitation response properties of polymers and molecules using time-dependent current-DFT | |
| Volja, D (Brookhaven National Laboratory) | Lattice, Charge, Spin, and Orbital Ordering of Insulating La0.5Ca0.5MnO3 | |
| Wang, Haitao (Cornell University) | Hartree-Fock calculation of molecular wires via non-equilibrium Green's function approach | |
| Wang, Xinjie (Rutgers University) | First-principles calculation of Born effective charges and dielectric constants in finite electric fields via Berry phase approach | |
| Welch, Erik (The Ohio State University) | Anharmonic effects in self-diffusion coefficients of Nickel | |
| Wood, Brandon | Dynamics and thermodynamics of superionic materials: the case of alpha-AgI | |
| Yanai, Takeshi (Cornell University) | Canonical mean field theory | |
| Yang, Li (Georgia Tech) | Exitonic and optical absorption of the silicon nanowire | |
| Zayak, Alexey (Rutgers University) | Electronic structure and magnetism of SrRuO3 under epitaxial strain | |
| Zhang, Qin (The University of Georgia) | Structural, vibrational and electronic analysis of titanium-carbide nanocrystals | |
2004 | ||
| Abraham, Y | Optimization with Surrogates for Electronic-Structure Calculations | |
| Abraham, Y | A Method for Calculating Surface Electronic Structures Using Semi-Infinite Boundary Conditions | |
| Alford, J.A | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides | |
| Andersen, K.E | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters | |
| Armiento, R | Recent Developments of Subsystem Functionals | |
| Atlas, S.R | Ensemble Density Functional Theory for Multiscale Dynamical Potentials | |
| Bagayoko, D | A Mathematical Solution to the Band Gap Catastrophe | |
| Baruah, T | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory | |
| Bernholc, J | Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? | |
| Bernstein, N | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory | |
| Bester, G | Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots | |
| Biermann, S | Electronic Correlations in the Multi-Orbital System BaVS2 | |
| Brand, S | Non-Local Treatment of Correlation in Density Functional Theory | |
| Brooks, B.R | A Super-Linear Minimization Scheme for the Nudged Elastic Band Method | |
| Browning, N.D | Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces | |
| Browning, N.D | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox | |
| Burke, K. | Correlation Energies in the High Density Limit | |
| Burke, K | Electron-Ion Scattering from Time-Dependent Density Functional Theory | |
| Burke, K | Nearly Degenerate Excitations in Density Functional Theory | |
| Burke, K | Density Functional Theory, Adiabatic Connection, and Excited States | |
| Cancio, A | Laplacian-Based Model of the Adiabatic Exchange-Correlation Energy Density in Si Crystal and Atom | |
| Car, R | Longitudal Polarizability of Long Polymeric Chains: Quasi-One-Dimensional Electrostatics as the Origin of Slow Convergence | |
| Car, R | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways | |
| Car, R | Pseudopotential and Plane-Wave Base TPSS Meta-GGA, and Application to the Melting of Silicon | |
| Carrier, P | A Calculated Spin-Orbit Splitting of All Diamond-Like and Zinc-Blende Semiconductors: Effects of p1/2 Local Orbitals and Chemical Trends | |
| Cave, R.J | Nearly Degenerate Excitations in Density Functional Theory | |
| Ceder, G | Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure | |
| Ceperley, D.M | A New Estimator for Nuclear Forces in Quantum Monte Carlo | |
| Ceperley, D.M | PIMC for Heavy Atoms with Pseudo-Hamiltonians | |
| Cherno, D.F | Finding Occupancies Through Direct Minimization of the Free Energy in Density-Functional Calculations | |
| Chiesa, S | A New Estimator for Nuclear Forces in Quantum Monte Carlo | |
| Chou, M.Y | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides | |
| Chou, M.-Y | First-Principles Study of Semiconductor Nanowires: Electronic and Optical Properties | |
| Chou, M.Y | Lattice Vibrations of Silicon Nanowire [110] | |
| Chou, M-Y | Laplacian-Based Model of the Adiabatic Exchange-Correlation Energy Density in Si Crystal and Atom | |
| Chu, J-W | A Super-Linear Minimization Scheme for the Nudged Elastic Band Method | |
| Clark, S.J | Implementation of a Density Functional Perturbation Theory Algorithm within a Plane Wave Ab Initio Code | |
| Clark, S.J | Non-Local Treatment of Correlation in Density Functional Theory | |
| Cococcioni, M | Liquid Water, Solvated Ions, and Electron-Transfer Reorganization Energies from First-Principles Molecular Dynamics | |
| Cococcioni, M | Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure | |
| Csonka, G.I | Energies of Organic Molecules and Atoms in Density Functional Theory | |
| D'Avezac, M | First-Principles NMR in Metallic Systems: All-Electron Magnetic Response for the Chemical and Knight Shifts from Pseudopotential Calculations | |
| Das, D | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver | |
| Davenport, J | Theoretical Study of Magnetic Orbital and Lattice Structure of MnF2 | |
| Dion, M | Van der Waals Forces in Density Functional Theory | |
| Disko, M.M | Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces | |
| Du, Y | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects | |
| Ederer, C | First-Principles Prediction of Magnetoelectric Switching in BiFeO2 | |
| Esler, K.P | PIMC for Heavy Atoms with Pseudo-Hamiltonians | |
| Fattebert, J-L | Optical Properties of Silicon Nanoparticles in the Presence of Water | |
| Frisch, M.J | Time-Dependent Density Functional Theory for Studying the Energies and Lifetimes of Excited Adsorbate States on Metal Surfaces | |
| Güuclü, A.D | Quantum Monte Carlo Study of Planar Quantum Dots in Magnetic Fields | |
| Galli, G | Optical Properties of Silicon Nanoparticles in the Presence of Water | |
| Garcia, A | A New Proposal for a United Pseudopotential Format | |
| Gaudoin, R | Density Functional Theory, Adiabatic Connection, and Excited States | |
| George, A.M | Dissociation of Formaldehyde in Nanostructured Carbon Materials | |
| Georges, A | Electronic Correlations in the Multi-Orbital System BaVS3 | |
| Gibbons, K.E | Dissociation of Formaldehyde in Nanostructured Carbon Materials | |
| Gibson, M.C | Non-Local Treatment of Correlation in Density Functional Theory | |
| Grossman, J.C | Optical Properties of Silicon Nanoparticles in the Presence of Water | |
| Hammes-Schier, S | Application of the Nuclear-Electronic Orbital (NEO) Method to Proton Transfer Reactions: Electron-Proton Correlation Effects | |
| Hansen, L.B | Partly Occupied Wannier Functions | |
| Hazzard, K.R.A | Electronic Charge Distribution of Silicon Tri-Interstitial Defects | |
| Hazzard, K.R.A | Free Energy and Transition Rate Calculations Beyond the Harmonic Approximation | |
| Hazzard, K.R.A | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects | |
| He, L | Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots | |
| Hennig, R.G | Diffusion Monte Carlo for High-Pressure Silicon Phases | |
| Hennig, R.G | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum | |
| Hennig, R.G | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects | |
| Holzwarth, N.A.W (Wake Forest University) | Optimization with Surrogates for Electronic-Structure Calculations | |
| Holzwarth, N.A.W (Wake Forest University) | A Method for Calculating Surface Electronic Structures Using Semi-Infinite Boundary Conditions | |
| Holzwarth, N.A.W (Wake Forest University) | Comparison of the Electronic Structures of Three Phases of FePO4 (Olivine, Quartz, and CrVO4) | |
| Hyldgaard, P | Van der Waals Forces in Density Functional Theory | |
| Iñiguez, J | Interplay Between Structure and Magnetism in Se1__xTexCuO3 Alloys | |
| Iddir, H | Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces | |
| Idrobo, J.C | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox | |
| Ignatius, J | Multigrid Methods for Electronic Structure Calculations | |
| Jacobson, K.W | Partly Occupied Wannier Functions | |
| Jayanthi, C.S | A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures | |
| Junquera, J | A New Proposal for a United Pseudopotential Format | |
| Kanai, Y | Reaction of Alkynes with H-Si(111): A Density Functional Theory Study | |
| Kanai, Y | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways | |
| Karcz, J.S | Finding Occupancies Through Direct Minimization of the Free Energy in Density-Functional Calculations | |
| Kawazoe, Y | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters | |
| Kim, J | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver | |
| Kim, J | Electronic Charge Distribution of Silicon Tri-Interstitial Defects | |
| Kim, J | C28-Derived Molecular Solids: Structure, Electron-Phonon Interaction and Doping | |
| Klie, R.F | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox | |
| Kozhushner, M.A | Bound States of Tunneling Electrons in Molecular Wires | |
| Kruger, P | Dynamics of Excited Electronic States | |
| Ku, W | Theoretical Study of Magnetic Orbital and Lattice Structure of MnF0 | |
| Kudin, K.N | Longitudal Polarizability of Long Polymeric Chains: Quasi-One-Dimensional Electrostatics as the Origin of Slow Convergence | |
| Kumar, V | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters | |
| Langreth, D.C | Van der Waals Forces in Density Functional Theory | |
| Lebuton, J-P | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver | |
| Lechermann, F | Electronic Correlations in the Multi-Orbital System BaVS1 | |
| Lee, Y-S | On-the-Fly Electronic Structure and Quantum Conductance of nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes | |
| Lenosky, T.J | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum | |
| Lewis, S.P | Weak Bonding of Corner Carbon Atoms in Titanium-Carbide Nanocrystals | |
| Li, X | Time-Dependent Density Functional Theory for Studying the Energies and Lifetimes of Excited Adsorbate States on Metal Surfaces | |
| Lu, W | Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? | |
| Lundqvist, B.I | Van der Waals Forces in Density Functional Theory | |
| Ma, Z | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides | |
| Maitra, N.T | Electron-Ion Scattering from Time-Dependent Density Functional Theory | |
| Maitra, N.T | Nearly Degenerate Excitations in Density Functional Theory | |
| Martin, R.M | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver | |
| Martin, R.M | C28-Derived Molecular Solids: Structure, Electron-Phonon Interaction and Doping | |
| Marzari, N | On-the-Fly Electronic Structure and Quantum Conductance of nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes | |
| Marzari, N | A First-Principles Study of Ionic Conductivity in Superionic Solids | |
| Marzari, N | P-Stacking in Thiophene Oligomers as the Driving Force for Novel Electroactive Materials and Devices | |
| Marzari, N | First-Principles NMR in Metallic Systems: All-Electron Magnetic Response for the Chemical and Knight Shifts from Pseudopotential Calculations | |
| Marzari, N | Liquid Water, Solvated Ions, and Electron-Transfer Reorganization Energies from First-Principles Molecular Dynamics | |
| Marzari, N | Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure | |
| Mattsson, A | Recent Developments of Subsystem Functionals | |
| Mauri, F | First-Principles NMR in Metallic Systems: All-Electron Magnetic Response for the Chemical and Knight Shifts from Pseudopotential Calculations | |
| Mauri, F | Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure | |
| Nardelli, M.B | Dissociation of Formaldehyde in Nanostructured Carbon Materials | |
| Nardelli, M.B | On-the-Fly Electronic Structure and Quantum Conductance of nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes | |
| Nardelli, M.B | Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? | |
| Nardelli, M.B | Properties of Interfaces Between metals and High-K Dielectrics | |
| Nieminen, R.M | Multigrid Methods for Electronic Structure Calculations | |
| Nunez, M | Properties of Interfaces Between metals and High-K Dielectrics | |
| Ogut, S | Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces | |
| Ogut, S | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox | |
| Oleynik, I.I | Bound States of Tunneling Electrons in Molecular Wires | |
| Pak, M.V | Application of the Nuclear-Electronic Orbital (NEO) Method to Proton Transfer Reactions: Electron-Proton Correlation Effects | |
| Papaconstantopoulos, D.A | Harrison's Tight-Binding Theory Revisited | |
| Park, K | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory | |
| Pasquarello, A | Hyper-Raman Spectra of Vitreous Silica from First Principles | |
| Pederson, M.R. | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory | |
| Peles, A | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides | |
| Perdew, J.P | Energies of Organic Molecules and Atoms in Density Functional Theory | |
| Pickett, W.E | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters | |
| Plemmons, R | Optimization with Surrogates for Electronic-Structure Calculations | |
| Pollmann, J | Dynamics of Excited Electronic States | |
| Posvyanskii, V.S | Bound States of Tunneling Electrons in Molecular Wires | |
| Prendergast, D | Optical Properties of Silicon Nanoparticles in the Presence of Water | |
| Puska, M.J | Multigrid Methods for Electronic Structure Calculations | |
| Refson, K | Implementation of a Density Functional Perturbation Theory Algorithm within a Plane Wave Ab Initio Code | |
| Resta, R | Longitudal Polarizability of Long Polymeric Chains: Quasi-One-Dimensional Electrostatics as the Origin of Slow Convergence | |
| Richardson, S.L | Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory | |
| Rohling, M | Dynamics of Excited Electronic States | |
| Rojas, M | Optimization with Surrogates for Electronic-Structure Calculations | |
| Romero, N.A | C28-Derived Molecular Solids: Structure, Electron-Phonon Interaction and Doping | |
| Rudin, S | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum | |
| Ruzsinsky, A | Energies of Organic Molecules and Atoms in Density Functional Theory | |
| Rydberg, H | Van der Waals Forces in Density Functional Theory | |
| Santiso, E | Dissociation of Formaldehyde in Nanostructured Carbon Materials | |
| Scherlis, D | P-Stacking in Thiophene Oligomers as the Driving Force for Novel Electroactive Materials and Devices | |
| Schlegel, H.B | Time-Dependent Density Functional Theory for Studying the Energies and Lifetimes of Excited Adsorbate States on Metal Surfaces | |
| Schroder, E | Van der Waals Forces in Density Functional Theory | |
| Selloni, A | Reaction of Alkynes with H-Si(111): A Density Functional Theory Study | |
| Selloni, A | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways | |
| Selloni, A | Multilayer Water on Anatase (101) Surface: Adsorption Modes and Reactivity | |
| Shi, L | Harrison's Tight-Binding Theory Revisited | |
| Sit, P.H.-L | Liquid Water, Solvated Ions, and Electron-Transfer Reorganization Energies from First-Principles Molecular Dynamics | |
| Spaldin, N.A | First-Principles Prediction of Magnetoelectric Switching in BiFeO3 | |
| Sumanasekera, G | A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures | |
| Swalina, C | Application of the Nuclear-Electronic Orbital (NEO) Method to Proton Transfer Reactions: Electron-Proton Correlation Effects | |
| Takeuchi, N | Reaction of Alkynes with H-Si(111): A Density Functional Theory Study | |
| Tang, P | Comparison of the Electronic Structures of Three Phases of FePO4 (Olivine, Quartz, and CrVO4) | |
| Tao, J | Energies of Organic Molecules and Atoms in Density Functional Theory | |
| Tchernatinsky, A | A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures | |
| Thygesen, K.S | Partly Occupied Wannier Functions | |
| Tilocca, A | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways | |
| Tilocca, A | Multilayer Water on Anatase (101) Surface: Adsorption Modes and Reactivity | |
| Torsti, T | Multigrid Methods for Electronic Structure Calculations | |
| Trinkle, D.R | The Lattice Green Function for Phonons: Decoupling Short and Long Range Contributions | |
| Trinkle, D.R | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum | |
| Trout, B.L | A Super-Linear Minimization Scheme for the Nudged Elastic Band Method | |
| Tulip, P.R | Implementation of a Density Functional Perturbation Theory Algorithm within a Plane Wave Ab Initio Code | |
| Tully, J.C | Time-Dependent Density Functional Theory for Studying the Energies and Lifetimes of Excited Adsorbate States on Metal Surfaces | |
| Umari, P | Hyper-Raman Spectra of Vitreous Silica from First Principles | |
| Umrigar, C.J | Quantum Monte Carlo Study of Planar Quantum Dots in Magnetic Fields | |
| Umrigar, C.J | Diffusion Monte Carlo for High-Pressure Silicon Phases | |
| Valone, S.M | Ensemble Density Functional Theory for Multiscale Dynamical Potentials | |
| Verstraete, M | A New Proposal for a United Pseudopotential Format | |
| Vogt, T | Theoretical Study of Magnetic Orbital and Lattice Structure of MnF1 | |
| Volja, D | Theoretical Study of Magnetic Orbital and Lattice Structure of MnF3 | |
| Wang, N.-P | Dynamics of Excited Electronic States | |
| Wang, X | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways | |
| Wang, X | Pseudopotential and Plane-Wave Base TPSS Meta-GGA, and Application to the Melting of Silicon | |
| Wasserman, A | Electron-Ion Scattering from Time-Dependent Density Functional Theory | |
| Wei, S-H | A Calculated Spin-Orbit Splitting of All Diamond-Like and Zinc-Blende Semiconductors: Effects of p1/2 Local Orbitals and Chemical Trends | |
| Welch, E.N | Free Energy and Transition Rate Calculations Beyond the Harmonic Approximation | |
| Whittingham, T | Correlation Energies in the High Density Limit | |
| Wilkins, J.W | Diffusion Monte Carlo for High-Pressure Silicon Phases | |
| Wilkins, J.W | Electronic Charge Distribution of Silicon Tri-Interstitial Defects | |
| Wilkins, J.W | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum | |
| Wilkins, J.W | Free Energy and Transition Rate Calculations Beyond the Harmonic Approximation | |
| Wilkins, J.W | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects | |
| Williamson, A.J | Optical Properties of Silicon Nanoparticles in the Presence of Water | |
| Wood, B | A First-Principles Study of Ionic Conductivity in Superionic Solids | |
| Woodward, C | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum | |
| Wu, S.Y | A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures | |
| Yang, L | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides | |
| Yang, L | Lattice Vibrations of Silicon Nanowire [110] | |
| Yildirim, T | Interplay Between Structure and Magnetism in Se1__xTexCuO3 Alloys | |
| Yildirim, T | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox | |
| Zhang, Q | Weak Bonding of Corner Carbon Atoms in Titanium-Carbide Nanocrystals | |
| Zhang, L | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver | |
| Zhang, F | Nearly Degenerate Excitations in Density Functional Theory | |
| Zhang, S | A New Estimator for Nuclear Forces in Quantum Monte Carlo | |
| Zhao, Q | Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? | |
| Zhao, X | First-Principles Study of Semiconductor Nanowires: Electronic and Optical Properties | |
| Zhao, X.Y | Lattice Vibrations of Silicon Nanowire [110] | |
| Zunger, A | Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots | |
2000 | ||
| Alfonso, Dominic R. | Structure of MgO and CaO(100) Surfaces and their Interaction with Representative Metal Adsorbates | |
| Bocquet, Marie-Laure | Resoulution of the Surface Structure of an Oxide Film on AG(111) from the Interplay between Measured and Calculated STM Images | |
| Cancio, Antonio | A Localized Orbital Approach to the Correlation | |
| Colletti, Leonardo | "Testing Hund's rule in quantum dots through Diffusion Monte Carlo calculations | |
| Csanyi, Gabor | Recent Advances in Tensor-Product Representation of Correlation in the Electron Gas | |
| Dunning, Rodney | PAW Study of the F-center in LiF | |
| Engeness, Torkel D. | High Performance, High precision Multiresolution Calculation of Core-Level Shifts | |
| Fattebert, Jean-Juc | Dft Localized Grid-Based Orbitals on Parallel Supercomputers | |
| Fontaine, Michèle | Phase Behavior of Polymer-Supercritical Fluid Mixtures | |
| Grinberg, Ilya | Accurate Construction of Transition Metal Pseudopotentials | |
| Hennig, Richard | Application of Density-Matrix Correlation Functional to Transition Metal Impurities | |
| Holzwarth, Natalie (Wake Forest University) | A Projector Augmented Wave (PAW) Code for Electronic Structure Calculations -- Pwpaw and Atompaw | |
| Kim, Yong-Hoon | Exact-Exchange-Base Hybrid-Method Investigations of Small Molecules | |
| Kim, Yong-Hoon | Urbana-OORI: A New Paradigm for the Electronic-Structure Code Development | |
| Lippert, Ross A. | Software Engineering in Scientific Computation | |
| Lu, Wenchang | Ab Initio Calculation of Reflectance Anisotropy Spectroscopy of SiC(001) (3 x 2) Surface | |
| Maragakis, Paul | ACRES: and Efficient Method for First-Principles Electronic Structure Calculations of Complex System | |
| Marzari, Nicola | Surface Chemistry from Frst-Principles: Dissociative Chemisorption of Cl2on Al(111) | |
| Meunier, Vincent | Electronic Structure of Polychiral Carbon Nanotubes | |
| Meyer, Mernd | Design of Novel Ferroelectric Materials via Compositional Inversion Symmetry Breaking | |
| Perpète, Eric | Large Vibrational Contributions to the Nonlinear Optical Properties of an Isolated Buckminsterfullerene Molecule | |
| Puzder, Aaron | Monte Carlo Study of the Exchange-Correlation Energy Density in Atomic Silicon | |
| Remediakis, Ioannis | Ab Initio Structure and Electronic Proprties of Si(100) Using ACRES | |
| Richie, David | Self-Adaptive Wavelet-Based Electronic Structure Calculations | |
| Rogers, Christopher L. | Geometric Formulation of Quantum Stress Fields | |
| Sanchez-Portal, Daniel | Ab Initio Calculations of the Electronic Structure of Ca14MnBi11and Ba14MnBi11 | |
| Shirley, Eric | A Model Dielectric Function with Improve Local-Field Effects | |
| Soininen, Aleksi | Core Hole - Electron Interaction In Inelastic X-Ray Scattering | |
| Souza, Ivo | Maximally-localized Wannier Functions in Compressed Molecular Hydrogen | |
| Tackett, Alan | Calculation of Selected Eigenvalues using a Jacobi-Davidson Solver | |
| Trinkle, Dallas | Modeling the hcp to omega Phase Transition in Titanium | |
| Walter, Eric J | Investigation of Methyl Radicals on the Rh (111) Surface | |
| Wilkens, Tim | A Quantum Monte Carlo Study of the One-Dimensional Ionic Hubbard Model | |
| Yourdshahyan, Yashar | Structural Studay of Alkane Thiols Self-Assembled on Au(111) Surface | |
| Zhang, G. P | Ab Initio Results for the Valence-Hole Effects in RIXS from cBN | |
| Zhao, Xinyuan | Tight-Binding Study of Compressed Solid Hydrogen | |
1998 | ||
| Antropov, Vladimir (Ames Laboratory) | Molecular Magnetism: Noncollinear Orderings and Spin Dynamics | |
| Bellaiche and Padilla and Vanderbilt, Laurent and Jorge and David H (Rutgers University) | First-Principles Theory of Ferroelectric Perovskites | |
| Bowler, David (Keele University) | Recent Developments in Order N Density Functional Calculations | |
| Burke, Kieron (Rutgers University-Camden) | Some Recent Developments in Density Functional Theory | |
| Cancio, Antonio (Georgia Institute of Technology) | Study of the System Averaged Coulomb Hole in Second Row Atoms | |
| Chen, Melvin (Harvard University) | Density Functional Studies of the Chemistry and Electronic Structure of the Molybdenum Trioxide (010) Surface | |
| Cheng, Hai-Ping (University of Florida) | Microsolvation and Proton Transfer in Water Clusters | |
| Cociorva, Daniel (Ohio State University) | Quasiparticle Calculation of Band Offsets of AlN-GaN | |
| Cockayne, Eric (Yale University) | Toward First-Principles Models for Ferroelectricity and Piezoelectricity in Solid Solutions | |
| Csanyi, Gabor (Massachusetts Institute of Technology) | Separability Approximations for Correlation in the Electron Gas | |
| Daniels, Andrew (Rice University) | A Performance Comparison of Pseudodiagonalization> Conjugate Gradient Density Matrix Search> and Chebyshev Approximation Methods as Replacements for Diagonalization in Semiempirical Calculations with Thousands of Atoms | |
| Deisz, John (Black Hills State University) | Single-Particle Excitations in a Two-Dimensional Superconductor | |
| Dunning, Rodney (Wake Forest University) | Structure of the f-center in CaF2 | |
| Ernzerhof, Matthias (Rice University) | Generalized Gradient Approximation to the Angle- and System-Averaged Exchange Hole | |
| Fattebert, Jean-Luc (North Carolina State University) | Finite Difference Schemes and Block Rayleigh Quotient Iteration for Electronic Structure Calculations on Composite Grids | |
| Filippetti, Alessio (University of California at Davis) | Orbital Ordering at the Neél Transition on CrN | |
| Fu, Liang (Catholic University of America) | Hartree-Fock Studies of Surface Properties of Barium Titanate | |
| Garcia-Zacarias, Angelica (University of South Carolina) | Theoretical Interpretation of Conductivity Measurements of a Thiotolane Sandwich: A Molecular Scale Electronic Controller | |
| Ghosez, Philippe (Yale University) | The Concept of Dynamical Charge in Molecules, Clusters, and Periodic Solids | |
| Haynes, Peter (University of Cambridge) | Corrected Penalty Functional Method for O(N) Total Energy Calculations | |
| Holzwarth, Natalie (Wake Forest University) | Analysis of Projector Functions Constructed for the PAW (Projector Augmented Wave) Method of Electronic Structure Calculations | |
| Ireta, Joel (Universidad Aut6noma Metropolitana-Iztapalapa) | Ab Initio Study of the Adsorption of Iodine on Pt (111) Surface | |
| Ismail-Beigi, Sohrab (Massachusetts Institute of Technology) | Locality of the Density Matrix in Metals> Semiconductors> and Insulators | |
| Kim, Kwiseon (Case Western Reserve University) | Electronic Structure of Group-III Nitride Alloys | |
| Kim, Yong-Hoon (University of Illinois at Urbana-Champaign) | Applications of Higher-Order Finite-Difference Pseudopotential Method to the Study of Neutral and Charged Water Clusters | |
| Kudin, Konstantin (Rice University) | A Fast Multipole Algorithm for the Efficient Treatment of the Coulomb Problem in Electronic Structure Calculations of Periodic Systems | |
| Kulkarni, Rahul (Ohio State University) | Ad-dimer and Ad-pair Configurations of Si Adatoms on Si(001) | |
| Licona, Roxana (Universidad Autdnoma Metropolitana-Iztapalapa) | Adsorption of H2SO4 on TiO2 (110)-(2x1) Surface | |
| Lin, Xi (University of Pennsylvania) | Quantum Monte Carlo for Small Molecules | |
| Liu, Amy (Georgetown University) | How Accurately Do We Really Know Electron Phonon Coupling Parameters? Indium as a Test Case | |
| Marzari, Nicola (Rutgers University) | Adatom Diffusion on Al(100): Direct Exchange, Long Exchange, and Local Melting | |
| Miyazawa, Hiromu (Hiroshima University) | FLAPW Calculation of Magneto-Optical Kerr Effect | |
| Molina, Luis M (Universidad de Valladolid) | Building Alkali-Lead Intermetallic Compounds from Clusters: Ab Znitio Modelling of the Transition from Molecules to Solids | |
| Pask, John (University of California at Davis) | Local Real-Space Polynomial Basis for Electronic Structure Calculations: A Finite Element Approach | |
| Petersilka, Martin (Universität Würzburg) | Time-Dependent Density Functional Theory Within and Beyond Linear Response | |
| Pykhtin and Lewis, Michael V. and Steven P (University of Pennsylvania) | Collective Motion and Structural Order in Adsorbate Vibrational Dynamics | |
| Rabe, Karin (Yale University) | First-Principles Effective Hamiltonians for Ferroelectricity and Piezoelectricity | |
| Rabii, Sohrab University of Pennsylvania (Momentum Density in KxC60) | ||
| Richardson, Steven L (Howard University) | First-Principles Tight-Binding Calculation of the Structural and Electronic Properties of Zinc | |
| Sadd, Michael (Cornell University) | A Weighted Density Approximation for Chemistry | |
| Schultz, Peter (Sandia National Laboratory) | MPQuest: Massively Parallel Gaussian-Based DFT Code for Large Systems | |
| Seidl, Michael (Tulane University) | Strictly Correlated Electrons and the Correlation Energy in Real Systems | |
| Shah, Vaishali (Arnes Laboratory) | Ab initio Density Based Molecular Dynamics Study of Small Clusters | |
| Shirley, Eric (National Institute of Standards and Technology) | Optimal Basis Sets for Brillouin-Zone Sampling | |
| Shumway, John (University of Illinois at Urbana-Champaign) | Path Integral Monte Carlo Study of an Electron-Hole Plasma | |
| Souza, Ivo (University of Illinois at Urbana-Champaign) | Polarization Effects and Strong Infra- Red Absorption in Compressed Molecular Hydrogen | |
| Tackett, Alan (Wake Forest University) | Real Space Implementation of the Projector Augmented Wave Method | |
| Trinkle, Dallas (Ohio State University) | Interstitials in the Si (113) Surface | |
| Walter, Eric (University of Pennsylvania) | Thermodynamic and Kinetic Effects in the Saturation Limit of Oxygen on Rhodium (111) | |
| Wang, Wei (Ohio State University) | Hyperdynamics Calculation on the Si (100) Surface | |
| Wang, Yang (Pittsburgh Supercomputer Center) | Numerical Approach to Multiple Scattering Theory | |
| Wei and Mele, Chengyu and Eugene J (University of Pennsylvania) | Field-Induced Force and Stress at Copper Surfaces | |
| Wilkens, Tim (University of Illinois at Urbana-Champaign) | Using QMC to Measure the Polarization of Extended Many Body Insulating Systems | |
| Zhu, Wei-Jing (Cornell University) | Effective Interatomic Potential in Boron Bonding | |
| Zonnan, Barry (Columbia University) | Approaching the Electronic States of Large Semiconductor Quantum Dots | |
1997 | ||
| Allan, Douglas (Corning Incorporated) | Compaction of glass by 193nm laser exposure | |
| Bauer, Rudi (Georgetown University) | Ab initio Lattice Dynamics of Metallic Elements within and beyond the Harmonic and Adiabatic Approximation | |
| Bennetto, John (Rugtgers University) | A period-doubled structure for the $90^(circ)$ partial dislocation in silicon | |
| Boustani, l hsan (Universitaet Wuppertal) | New Structure Formations of Boron Compounds | |
| Burke, Kieron (Rutgers-Camden) | An exchange-correlation energy density for testing density functionals | |
| Cancio, Antonio (University of California, Davis) | Quantum Monte Carlo Study of the Correlation Hole in Second-row Atoms | |
| Cockayne, Eric (Yale University) | ||
| Filippi, Claudia (UIUC) | ||
| Galvan, Marcelo (universidad autonoma metropolitana-iztapalapa) | Ab-initio Electronic Structure of a 37 aminoacids polypeptide | |
| Hill, Nicola (Yale University) | ||
| HONG, SUKLYUN (Georgia Institute of Technology) | Effect of hydrogen on silicon surfaces | |
| Kais, Sabre (Purdue University) | Finite Size Basis Set Scaling Ansatz for Atoms | |
| Kim, Yong-Hoon (University of Illinois) | ||
| Koch, Erik (University of Illinois) | ||
| Liu, Amy (Georgetown University) | Quasi-Harmonic Calculations of Thermodynamic Properties of Metals | |
| Magro, William (Cornell University) | Path Integral Ground States | |
| Marzari, Nicola (Rutgers University) | Maximally-localized generalized Wannier functions for composite enerqy bands | |
| Militzer, Burkhard (University of Illinois at Urbana-Champaign) | Path Integral Monte Carlo Simulations of Hydrogen | |
| Padilla, Jorge (Rutgers Univ) | Ab-lnitio study of BaTi03 and SrTi03 surfaces | |
| Quandt, Alexander (University of Tuebingen) | ||
| Rasamny, Marwan (University of Connecticut) | Interatomic Potentials via The Effective Action Formalism | |
| Ray, John (Clemson University) | ||
| Rydberg, Henrik (Materials and Surface Physics) | Monte Carlo Fermion Problem | |
| Satpathy, Sashi (University of Missouri) | ||
| Sevilla, Elena (University of Connecticut) | Total Energies of Zirconia | |
| Shumway, John (University of Illinois at Urbana-Champaign) | Quantum Monte Carlo Calculations on Quantum Dots | |
| Stephan, Uwe (Ohio University) | ||
| Stiles, Mark (National Institute of Standards and Technology) | Conjugate Gradient Energy Minimization for Metallic Systems | |
| Vanderbilt, David (Rutgers University) | Nonlocality of Exchange-Correlation Fields | |
| Wei, Chengyu (University of Pennsylvania) | Structural and Vibrational Properties of the Copper (211) Stepped Surface | |
