Workshop on Recent Developments in Electronic Structure Methods

Index of Invited Talks and Posters (1989-2016)

Purpose of this archive

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

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

Contents

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

Posters, sorted by year then last name

737 records

Name Title and link to available abstract Slides

2013

Addagarla, Tejas (University of Massachusetts, Amherst) FEAST real-time propagation scheme for TDDFT with study of CNT's plasmonic effects
Addari, Danilo (CNR IOM Cagliari) Coprecipitation of Cd(II) aqua-ion on calcite surface: a first principles study
Artrith, Nongnuch (Massachusetts Institute of Technology) Density-Functional Theory Study of the Equilibrium Shape of Gold-Copper Nanoalloys
Atlas, Susan (University of New Mexico) Deconstructing Densities
Baroni, Stefano (SISSA) Simulating Electron Energy Loss Spectroscopy in Large Systems
Casula, Michele (Universite Pierre et Marie Curie and CNRS) First-principles calculations of the improper s-wave symmetry for the electronic pairing in iron-based superconductors
Changlani, Hitesh (University of Illinois at Urbana Champaign) Semistochastic Quantum Monte Carlo with the use of spatial and time reversal symmetries
Chen, Xin (Oak Ridge National Laboratory) High magnetocrystalline anisotropy in oxides with near cubic local environments
Cooper, Valentino (Oak Ridge National Laboratory) Orbital engineering of carrier mobilities and densities at oxide interfaces
Dixit, Hemant (Oak Ridge National Laboratory) ZnAl2O4 spinel: electronic structure and formation energy of native defects
Dogan, Mehmet (Yale University) Ab initio study of the BaTiO3/Ge interface
Dreyer, Cyrus (University of California, Santa Barbara) Absolute surface energies of polar and non-polar planes in GaN
Dvorak, Marc (Colorado School of Mines) The role of long-range order and local sublattice symmetry breaking in defected graphene
Garrity, Kevin (Rutgers University) Pseudopotentials for high-throughput DFT calculations
Glaid, Andrew (Duquesne University) Correlation between band gap and electronegativity of substituted atoms in the TiO2 crystalline structure
Gunceler, Deniz (Cornell University) Nonlinear continuum model for solvated electronic structure
Holzwarth, Natalie (Wake Forest University) First principles modeling of the interface between a solid state lithium thiophosphate electrolyte and a lithium metal anode
Honrao, Shreyas (Cornell University) Density-functional Study of the Kinetics of Chemical Transformation of Cobalt to Cobalt Oxides
Jiang, Jie (Yale University) CdSe quantum dot/carbon nanotube hybrid photovolatic systems
Jiang, Lai (University of Pennsylvania) Multigap Semiconducting ferroelectric perovskites
Kakekhani, Arvin (Yale University) A Potentially New Window towards Catalysis: Polarization Dependent Chemistry on Ferroelectric Surfaces
Kapetanakis, Myron (Vanderbilt University & ORNL) Direct Determination of the Chemical Bonding of Individual Impurities in Graphene.
Kestyn, James (University of Massachusetts Amherst) FEAST Eigensolver for non-Hermitian Problems in Quantum Mechanics
Koufos, Alexander (George Mason University) Fully-optimized study of the electronic structure of FeSe
Kumar, Anil (Rutgers University) First-order metal-insulator transitions in vanadates from first principles
Li, Yan (North Carolina State University) Mechanistic Aspects of Nitrogen Cycle: the Action of Copper-Containing Nitrite Reductase
Liu, Jianpeng (Rutgers) Topological phase transitions in (Bi$_{1-x}$In$_{x})_2$Se$_3$ and (Bi$_{1-x}$Sb$_{x})_2$Se$_3$
Liu, Shi (University of Pennsylvania) First-principles-guided design of classical interatomic potential for oxides
Lu, Deyu (Brookhaven National Laboratory) Environment-dependent U for CeOx from first principles
Ma, Fengjie (College of William and Mary) Auxiliary-field quantum Monte Carlo calculations in solids
Modine, Normand (Sandia National Laboratories) Representing the Thermal State in Time-Dependent Density Functional Theory
Nguyen, Huy (Reed College) A pedagogical program in MATLAB for auxiliary-field quantum Monte Carlo
Poole, Tom (Imperial College London) Accurate total energy derivatives from correlated sampling diffusion Monte Carlo calculations
Purwanto, Wirawan (College of William and Mary) An auxiliary-field quantum Monte Carlo study of the chromium dimer
Quan, Yundi (University of California Davis) Fine structures in electronic structure calculations
Reyes-Lillo, Sebastian (Rutgers University) High-throughput database search of antiferroelectric materials in ABX2
Rodriguez-Vega, Martin (College of William and Mary) Ground state of double layer graphene heterostructures in the presence of charged impurities
Salam, Akbar (Wake Forest University) Computational study of tautomerism and aromaticity in tropolone and its sulphur substituted analogues
Saldana-Greco, Diomedes (University of Pennsylvania) Carrier Density Modulation in the Graphene/Ferroelectric Interface
Satta, Alessandra (CNR-IOM Cagliari) Carboxyl groups on hydrated calcite from first principles
SHI, HAO (The College of William and Mary) Recent developments in auxiliary-field quantum Monte Carlo: symmetry and constraint release
Singh, Arunima (Cornell University) Computational synthesis of single-layer III-V materials
Swartz, Charles (Temple University) Ab initio studies of ionization potentials of hydrated hydroxide and hydronium
Triola, Christopher (College of William and Mary) Screening and Collective Modes of Gapped Bilayer Graphene
Wang, Yun-Peng (University of Florida) Electronic Structure and Transport at Silicene-Ag Interface
Xian, Lede (Georgia Tech) Coupled Dirac Fermions and Neutrino-like Oscillations in Twisted Bilayer Graphene
Yang, Li (Washington University) Quasiparticle energy and band offsets of monolayer of molybdenum and tungsten chalcogenides
Ye, Meng (Rutgers, the State University of New Jersey) First-principles study of the dynamical magnetic charge tensor
Zhang, Hengji (The University of Texas at Dallas) Theoretical and experimental investigation on thermoelectric properties of Mg2Si
Zhang, Hongbin (Department of Physics and Astronomy, Rutgers University) J$_ext{eff}=frac{1}{2}$ insulating state in Ruddlesden-Popper iridates: An LDA+DMFT study
Zhang, Junhua (College of William and Mary) Chiral superfluid states in hybrid graphene heterostructures
Zhou, Yuanjun (Rutgers University) Ground state structure searching in perovskite superlattices
Zhuang, Houlong (Cornell University) Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting

2012

Aminpour, M. (University of Central Florida) Physisorption of Three Amine Terminated Molecules (TMBDA, BDA, TFBDA) on the Au(111) Surface: The role of van der Waals Interactions
Berlijn, T. (Brookhaven National Laboratory) Effects of Disordered Substitutions and Vacancies In Fe Based Superconductors from First Principles
Birol, T. (Cornell University) Structural and Electronic Trends in Rutile Compounds
Cancio, A. (Ball State University) Laplacian-Based Models for the Exchange Energy
Cheiwchanchamnangij, T. (Case Western Reserve University) Quasiparticle Band Structure Calculations of Monolayer, Bilayer, and Bulk MoS2
Chen, Z. (University of Massachusetts at Amherst) Spectral Propagation Schemes for TDDFT Calculations with Applications to Molecules and CNT's
Das, H. (Cornell University) First Principles Investigation of Structural and Electronic Properties of Hexagonal Rare-Earth Ferrites, RFeO3 (R=Lu-Tm)
Fellinger, M. (The Ohio State University) Ab Inito-Based Interatomic Potentials for Body-Centered Cubic Refractory Metals
Garrity, K. (Rutgers University) Modeling Piezoelectricity in Improper Ferroelectrics
Gavin, B. (University of Massachusetts at Amherst) A Nonlinear Eigensolver-Based Alternative to Traditional SCF Methods
Ghosh, S. (Cornell University) Above Room Temperature Ferroelectricity and Weak Ferromagnetism in LaFeO3/LnFeO3 Hybrid Improper Ferroelectrics
Goldsmith, Z. (University of Pennsylvania) Constructing an Improved Ce Pseudopotential in OPIUM Code
Gonzalez-Hernandez, R. (Universidad del Norte, Columbia) Interface Formation of Scandium Nitride on GaN(0001) Surface: A First-Principle Study
Guo, Y. (University of Cambridge, UK) Metal-Insulator Transition of V2O3 from Screened Hybrid Functional
Holzwarth, N. (Wake Forest University) First Principles Computer Simulations of Li10GeP2S12 and Related Lithium Superionic Conductors
Hong, J. (Rutgers University) Spin-Phonon Coupling Effects in Transition-Metal Perovskites: A DFT+U and Hybrid-Functional Study
Hong, S. (University of Central Florida) Rationale for the High Reactivity of the Interfacial Sites in Methanol Oxidation on Au/TiO2
Huang, L. (Case Western Reserve University) CsSnX3 Band Structure Calculations by the QSGW method
Huang, S. (Washington University) Lattice Vibrational Modes in Si/Ge Core-shell Nanowires
Jiang, J. (Yale University) Nanoscale Photovoltaics: Aminoethanethiol Coated CdSe Quantum Dots
Kabir, A. (University of Central Florida) Magnetic Properties of Transition Metal Nanoparticles: A DFT-Inhomogeneous-DMFT Analysis
Kakekhani, A. (Yale University) Ferroelectric Surface Chemistry: First Principle Study of Nox Decomposition
Kara, A. (University of South Florida) Adsorption Characteristics of Acenes on Cu(110) and Ag(110)
Kaur, A. (University of California Davis) Core Polarization Effects from Dielectric Eigenpotentials
Kestyn, J. (University of Massachusetts at Amherst) Real-Space All-Electron Band Structure Calculations
Kim, S. (University of Pennsylvania) Strong Dependence of Oxide Work Functions on Surface Structures
Kolb, B. (Wake Forest University) Teaching Computers to be Physicists: Machine Learning with Network Functions
Kozinsky, B. (Robert Bosch LLC) Ab Initio Spectroscopy and Screening of Materials for Li/Air Batteries
Lee, J. (Cornell University) Two-Level States In Substitutional Mixed Crystal: Ab Initio Predictions for Glass Transitions
Lepley, N. (Wake Forest University) Computer Modeling of Crystalline Electrolytes - Lithium Thiophosphates and Phosphates
Letchworth-Weaver, K. (Cornell University) Surface Studies with Combined Free Energy Functionals of Electronic and Liquid Densities   (grad student prize)
Li, Q. (Wake Forest University) First Principles Calculations of Iodine Vacancy Centers in SrI2
Li, Q. (Wake Forest University) Transport of Hot Electrons in Scintillators: NaI and SrI2
Liang, Y. (Washington University) Enhanced Many-Electron Effects in Gated Bilayer Graphene
Liu, S. (University of Pennsylvania) Development of a Classical Potential for PbTiO3
Liu, Y. (Rice University) Edges of Low-dimensional Materials: Structures, Energies, and Applications
Longo-Pazos, R. (The University of Texas at Dallas) Intrinsic Voltage Limit and Crystal Field Splitting in Silicate Cathode Materials for Li-Ion Batteries
Lopez, M. (Wake Forest University) Ab Initio Calculation of Indirect Spin-Spin Coupling Constants
Lopez-Perez, W. (Universidad Del Note, Columbia) Ab Initio Study of the Structural and Electronic Properties of Zr Adsorption on AlN (0001) Surface
Lu, D. (Brookhaven National Laboratory) Beyond RPA Correlation Energies: Evaluation of Model Exchange-Correlation Kernels
Martins, C. (CEA, France) Spin-Orbit Coupling within Dynamical Mean-Field Theory: Coulomb Correlations in 4d and 5d Transition Metal Oxides
Mendez Polanco, M. (University of Pennsylvania) Adsorption of Alanine on Ferroelectric Surfaces   (grad student prize)
Modine, N. (Sandia National Laboratories) Reconstruction and Disorder at Compound Semiconductor Surfaces
Moussa, J. (Sandia National Laboratory) Analysis of the Heyd-Scuseria-Ernzerhof Density Functional Parameter Space
Nicklas, J. (Ohio State University) Hybrid Density Functional Study of the Electronic Properties for (Hg,Cd)Te Systems
Nicklas, J. (Ohio State University) Hybrid Density Functional Study of the Electronic Properties for (Hg,Cd)Te Systems
Olsen, T. (Technical University of Denmark) Accurate Correlation Energies from a Renormalized Adiabatic Local Density Approximation
Park, H. (Ohio State University) Accurate Computational Studies of Carbon Doped Two-Dimensional Boron Nitride
Park, K. (Virginia Tech) Stability of Surface States of Topological Insulators upon Nonmagnetic Absorption
Petruzielo, F. (Cornell University) Semistochastic Projection
Punya, A. (Case Western Reserve University) Valence Band Effective Hamiltonians in Nitride Semiconductors from QSGW Band Structures
Purwanto, W. (College of William and Mary) Efficient, Pseudopotential-Free Auxiliary-Field Quantum Monte Carlo Calculations in Solids
Quan, Y. (University of California Davis) Formal Valence, d Occupation, and Charge-Order Transitions
Rawal, T. (University of Central Florida) Electronic and Optical Properties of Benzylpiperazine/CuI (111) System
Ruan, W. (Georgia Institute of Technology) Graphene Nanoribbons with a Magnetic Edge
Saldana-Greco, D. (University of Pennsylvania) Thermodynamic Stability of the CaMnO3 (001) Surface
Samsonidze, G. (Robert Bosch LLC) Transport Properties of Thermoelectric Materials from First Principles
Schwarz, K. (Cornell University) Coupled Cluster Studies of Molecules in Condensed Matter Environments
Shah, S. (University of Central Florida) Self-Diffusion of Ag, Cu, and Ni Islands on Surfaces: An Application of SLKMC-II
Shepherd, C J. (University of Cambridge, UK) The Homogeneous Electron Gas: Beyond Fixed Nodes
Shih, B. (State University of New York at Buffalo) Screened Coulomb and Exchange Parameters of Localized Electrons in the Self-Consistent Constrained RPA
Singh, A. (Cornell University) Molecular Dynamics Study of Ripples in Graphene and Bilayer Graphene
Sundararaman, R. (Cornell University) A Framework to Generalize Polarizable Continuum Models to Capture the Non-Local Dielectric Response of Solvents   (grad student prize)
Virgus, Y. (College of William and Mary) Many-Body Study of Cobalt Adatoms Adsorbed on Graphene
Wadehra, A. (The Ohio State University) Hybrid Density Functional Study of 2D Graphene-Boron Nitride Nanostructures
Wang, L. (Brookhaven National Laboratory) The Disorder Effects in Ru Substituted BaFe2As2: Realization of Superdiffusion Mechanism
Wysocki, A. (University of Nebraska-Lincoln) Microscopic Origin of the Structural Phase Transitions at the Cr2O3 (0001) Surface
Xian, L. (Georgia Institute of Technology) Wave Packet Dynamics in Twisted Bilayer Graphene
Yan, J. (Towson University) Optical Phonon Anomaly in Bilayer Graphene with Ultrahigh Carrier Densities
Zhuang, H. (Cornell University) Optical Properties of Twisted Bilayer Graphene

2010

Baumeister, Paul (Institut fuer Festkoerperforschung) Large Scale DFT with PAW in Real-Space
Bealing, Clive (King's College London) Metadynamics
Berger, Robert (Molecular Foundry, Lawrence Berkeley National Laboratory) First-principles band-gap engineering of SrTiO3 via biaxial strain
Bytautas, Laimutis (Rice University) New ab initio approaches for accurate description of the bond breaking processes
Chen, Hanghui (Yale University) Intermixtures at LaAlO3/SrTiO3 interfaces
Coh, Sinisa (Rutgers University) Calculation of the Chern-Simons orbital magnetoelectric coupling
Garrity, Kevin (Yale University) Pseudopotentials for high-throughput DFT calculations
Gong, Cheng (University of Texas at Dallas) Metal-Graphene Interfaces: A First-Principles Study
Gou, Gaoyang (University of Pennsylvania) The EFfects of cation arrangement on band gap: Theoretical studies of highly polar semiconductor PbTi1-xNixO3-x solid solutions
Hansel, Rachael (Vanderbilt) Automated Generation of Highly Accurate, Effcient and Transferable Pseudopotentials
Holzwarth, N. A. W. (Wake Forest University) Two implementations of the Projector Augmented Wave (PAW) formalism
Huang, Min (University of Texas at Dallas) Ab initio study of the adsorption silane and disilane on Si(100)-(2x1) surface
Kang, Joongoo (Korea Advanced Institute of Science and Technology) First-Principles Modeling of Nanomaterials for Energy Storage Applications
Kang, Wei (Brookhaven National Laboratory) Efficient GW Method Based on an Enhanced Static Approximation
Khoo, K H (Lawrence Berkeley National Laboratory, Department of Energy) Theoretical study of vibrations and Raman spectra in pristine and P-doped Si nanocrystals
Kim, Seungchul (University of Pennsylvania) Polarization dependence of palladium deposit
Kolpak, Alexie (Yale University) Density functional theory-based prediction of the kinetically trapped epitaxial Si/SrTiO3 interface structure
Lee, Jeehye (Cornell University) Ab initio demonstration of structural phase transitions in Ruddlesden-Popper phases of strontium titanate
Lee, Kyuho (Rutgers University) A Higher-Accuracy van der Waals Density Functional
Lu, W (North Carolina State University) Electronic and transport properties of carbon nanoribbons: edge effects and nitrogen doping
Manaa, M Riad (Lawrence Berkeley National Laboratory, Department of Energy) Exploring Athermal Initiation Mechanism of Azides
Markovich, Thomas (University of Houston) A new generalization of supersymmetric quantum mechanics to arbitrary dimensionality or number of distinguishable particles
Marom, N (Weizmann Institute of Science) STACKING AND REGISTRY EFFECTS IN LAYERED MATERIALS: THE CASE OF HEXAGONAL BORON NITRIDE
Martirez, John Mark (University of Pennsylvania) First principles investigation of surface dynamics involving OH on thin-film BaTiO3 surfaces
Modine, N.A. (Sandia National Laboratories) Implementation of the Optimized Effective Potential and Exact Exchange in Socorro
Polanco, Miguel Angel Mendez (University of Pennsylvania) Influence of polarization and chemical environment on the stability of Pt/PTO/Pt capacitors
Qi, Tingting (University of Pennsylvania) Correlations between tetragonality, polarization, and ionic displacement in PbTiO3-derived ferroelectric perovskite solidsolutions
Roy, Anindya (Rutgers University) Theory of prospective tetrahedral ferroelectrics
Schwarz, Kathleen (Cornell University) Quantum Monte Carlo backflow calculations of benzene dimers
Sharifzadeh, Sahar (Lawrence Berkeley National Laboratory, Department of Energy) First-principles study of the electronic structure of organic semiconductors
Shih, Bi-Ching (University at Buffalo) Screened Coulomb interactions between localized electrons in solids
Soluyanov, Alexey (Rutgers University) Wannier representation of Z2 topological insulators
Tang, Hui (Yale University) Self-doping in boron nanostructures: A route to structural design of metal boride nanostructures
Tipton, Will (Cornell University) Quantum Monte Carlo calculations of defects in ZnO
Wang, Weichao (University of Texas at Dallas) Origin of gap states in GaAs/HfO2 interface
Weaver, Kendra Letchworth (Cornell University) Joint Density Functional Theory: An Approach to Ab-Initio Continuum Solvation
Xian, Lede (Georgia Tech University) Coupled Dirac Fermions and Neutrino-like Oscillations in Twisted Bilayer Graphene
Xu, Xiao (Wake Forest University) Projector Augmented Wave (PAW) Implementation of Hartree-Fock Formalism
Yang, Li (Washington University) Quasiparticle energy and band offsets of monolayer of molybdenum and tungsten chalcogenides
Yasi, Joseph (University of Illinois) Mg prismatic and basal dislocation/solute interactions from rst principles
Zayak, A T (Lawrence Berkeley National Laboratory, Department of Energy) First-Principles Studies of Chemical Raman Enhancement for Organic Adsorbates at Metal Surfaces
Zhou, Yunkai (University of Texas at Dallas) Diagonalization-free real space DFT calculations using Chebyshev filtered subspace iteration

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