Workshop on Recent Developments in Electronic Structure Methods

Index of Invited Talks and Posters (1989-2014)

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).

Talks and posters, sorted by name

1351 records

Year Name Title of talk (T) or poster (P) Slides
2013 A., Juan (Santana Oak Ridge National Laboratory) (T)
2004 Abraham, Y Optimization with Surrogates for Electronic-Structure Calculations (P)
2004 Abraham, Y A Method for Calculating Surface Electronic Structures Using Semi-Infinite Boundary Conditions (P)
2005 Abraham, Yonas (Targacept, Inc) DYNEVA: Electronic Eigenvalue descriptors derived from quantum molecular dynamics (P)
2006 Abtew, Tesfaye (Ohio University) Hydrogen diffusion and its consequences in light exposed a-Si:H (P)
2013 Addagarla, Tejas (University of Massachusetts, Amherst) FEAST real-time propagation scheme for TDDFT with study of CNT's plasmonic effects (P)
2013 Addari, Danilo (CNR IOM Cagliari) Coprecipitation of Cd(II) aqua-ion on calcite surface: a first principles study (P)
2014 Agapito, Luis (University of North Texas) Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional: ACBN0 (T)
2006 Al-Saidi, Wissam (College of William and Marry) Auxiliary field quantum Monte Carlo with localized basis sets - Applications to atoms and molecules using a Gaussian basis (T)
2011 Alavi, Ali (Cambridge U) Quantum Monte Carlo approach to the Full CI problem (T)
2013 Alawode, Tunde (Massachusetts Institute of Technology) (T)
1992 Albers, R (LANL) Perturbation Theory to 2nd Order in U around Mean-Field LDA: Band-Structure Results for Correlated d and f Electron Systems (T)
1998 Albers, Robert C (Los Alamos National Lab) Electronic Structure and Correlation Effects in Actinides (T)
2007 Alfé, D (University College London) Absolute rate of thermal desorption from first-principles simulation (T)
2000 Alfonso, Dominic R. Structure of MgO and CaO(100) Surfaces and their Interaction with Representative Metal Adsorbates (P)
2004 Alford, J.A First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides (P)
2009 Aliano, Antonio (Department of Chemistry, University of California, Davis; Polytechnical School, Turin, Italy) Optical properties of nanostructures from novel density matrix based methods (P)
1997 Allan, Douglas (Corning Incorporated) Compaction of glass by 193nm laser exposure (P)
1989 Allen, Douglas Subspace diagonalization (T)
2008 Allen, J.W. (University of Michigan) Synergistic Opportunities for ARPES and Theory of Correlated Electron Solids (T)
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 (P) Slides
2013 Aminpour, Maral (University of Central Florida) (T)
2009 Analytis, James (Stanford University) Fe-Based superconductors (T) Slides
2004 Andersen, K.E Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters (P)
2005 Anderson, James (McMaster University) Fukui Functions in Dewar Molecules (P)
2009 Andreussi, Oliviero (Massachusetts Institute of Technology Department of Material Science and Engineering) Room temperature ionic liquids as electrolytes in lithium battery applications (P)
1998 Antropov, Vladimir (Ames Laboratory) Molecular Magnetism: Noncollinear Orderings and Spin Dynamics (P)
1993 Arias, Thomas Wavelets (T)
1998 Arias, Tomás Multiscale Monte Carlo Sampling for Total Energy Electronic Structure Calculations (T)
2004 Armiento, R Recent Developments of Subsystem Functionals (P)
2013 Artrith, Nongnuch (Massachusetts Institute of Technology) Density-Functional Theory Study of the Equilibrium Shape of Gold-Copper Nanoalloys (P)
1993 Aryasetiawan, Ferdi (Max-Planck Inst., Stuttgart) GW method for transition metals (T)
2008 Aryasetiawan, Ferdi (Chiba University) Constrained RPA calculations of the Hubbard U (T)
1997 Ashcroft, Neil (Cornell) Electronic Instabilities in Dense Hydrogen (T)
2006 Asta, Mark (University of California-Davis) Ab-initio alloy thermodynamics (T)
2009 Asta, Mark (University of California, Davis) Ab-Initio Molecular Dynamics Modeling of Molten Superalloys (T) Slides
2004 Atlas, S.R Ensemble Density Functional Theory for Multiscale Dynamical Potentials (P)
2013 Atlas, Susan (University of New Mexico) Deconstructing Densities (P)
1998 Baer, Roy (U Cal Berkeley) Linear Scaling Energy Renormalization Group Method: Electronic Structure of Large Systems with Small HOMO-LUMO Gaps (T)
2004 Bagayoko, D A Mathematical Solution to the Band Gap Catastrophe (P)
2013 Baishya, Kopinjol (University of Illinois) (T)
2005 Bajdich, Michal (North Carolina State University) Pfaffian wavefunctions with pairing orbitals for QMC (T)
2008 Bajdich, Michal (North Carolina State University) Slater determinant and pfa an expansions for wave functions in electronic structure QMC (P)
2006 Baletto, Francesca Structural effect induced by excess charges on ice systems (P)
2009 Banerjee, S. (Department of Physics, University of California, Davis) Tight-binding modeling and low-energy behavior of the semi-Dirac point (P)
2011 Bansil, Arun (Northeastern U) Electronic Structure and Modeling of Highly Resolved Spectroscopies in Topological Insulators and Other Complex Materials (T)
2005 Baranger, Harold (Duke University) Transport through Single Molecules: Resonant transmission, rectification, spin filtering, and tunneling magnetoresistance (T)
1997 Barbiellini, Bernardo (Helsinki U Technology) Optimization of Many-Body Functions by the Stochastic Gradient Approximation (T)
1990 Barnett, Robert (Berkeley) Quantum Monte Carlo calculation of transition dipole moments (T)
2012 Baroni, S. (SISSA, Italy) Ab Initio Colors (T) Slides
1989 Baroni, Stefano A novel technique for simulating the Hubard model (T)
1990 Baroni, Stefano (SISSA) Structure and thermo dynamics of semiconductor alloy from computational alchemy (T)
1993 Baroni, Stefano (SISSA Trieste) Auxiliary-Field Quantum Monte Carlo for Systems with Long-Range Repulsive Interactions (T)
2005 Baroni, Stefano (SISSA) Time-dependent density functional perturbation theory (T)
2013 Baroni, Stefano (SISSA) Simulating Electron Energy Loss Spectroscopy in Large Systems (P)
2008 Barraza-Lopez, Salvador (Virginia Tech) The interaction between a molecular magnet monolayer and a metallic surface (P)
2009 Barraza-Lopez, Salvador (School of Physics, Georgia Tech) Calculation of the contact resistance through graphene with realistic metal contacts (P)
2010 Barraza-Lopez, Salvador (Georgia Tech University) Effects of Metal Contacts on Electronic Transport through Two-Terminal Graphene Junctions (T)
2012 Bartlett, R. J. (University of Florida) Is There a Consistent Density Functional Theory? (T) Slides
1990 Bartlett, Rob (Florida) Some Challenges from quantum chemistry (T)
2000 Bartlett, Rodney J (University of Florida) Ab initio Density Functional Theory (T)
2004 Baruah, T Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory (P)
2014 Baruah, Tunna (University of Texas at El Paso) DFT study on the charge transfer excited states of organic molecules (T)
1997 Bauer, Rudi (Georgetown University) Ab initio Lattice Dynamics of Metallic Elements within and beyond the Harmonic and Adiabatic Approximation (P)
2010 Baumeister, Paul (Institut fuer Festkoerperforschung) Large Scale DFT with PAW in Real-Space (P)
2010 Bealing, Clive (King's College London) Metadynamics (P)
2008 Beaudet, Todd (UIUC) Molecular hydrogen adsorbed on benzene: insights from a quantum Monte Carlo study (P)
2009 Beaudet, Todd D. (Department of Physics, University of Illinois) Quantum Monte Carlo study of molecular titanium dihydride (P)
1996 Becke, Axel D (Queen's U) Exact (Hartree-Fock) Exchange and Density Functional Theory (T)
2000 Bellaiche, Laurent (University of Arkansas) Finite Temperature Properties of Ferroelectric Alloys from First Principles (T)
1998 Bellaiche and Padilla and Vanderbilt, Laurent and Jorge and David H (Rutgers University) First-Principles Theory of Ferroelectric Perovskites (P)
2013 Benedek, Nicole (The University of Texas at Austin) (T)
2013 Benedek, Nicole (University of Texas) Exploring the Structure and Properties of Complex Oxides: New Ideas and Insights from Theory and Simulation (T) Slides
1996 Benedict, Lorin (U Cal Berkeley) Electronic Structure and Transport Properties of Carbon Nanotubes and Heterojunctions (T)
1998 Benedict, Lorin X (NIST) Iterative Computation of Optical Absorption Including the Electron-Hole Interaction (T)
2002 Benedict, Lorin X. (Lawrence Livermore National Laboratory) Electronic Excitations in Warm Condensed Matter (T)
2012 Bennett, J. (Rutgers University) The Discovery and Design of Multifunctional Materials: Integration of Database Searching and First Principles Calculations (T) Slides
2005 Bennett, Joseph (University of Pennsylvania) Opium Generated Pseudopotentials (P)
1997 Bennetto, John (Rugtgers University) A period-doubled structure for the $90^(circ)$ partial dislocation in silicon (P)
2010 Berger, Robert (Molecular Foundry, Lawrence Berkeley National Laboratory) First-principles band-gap engineering of SrTiO3 via biaxial strain (P)
2012 Berlijn, T. (Brookhaven National Laboratory) Effects of Disordered Substitutions and Vacancies In Fe Based Superconductors from First Principles (P)
2004 Bernholc, J Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? (P)
2013 Bernholc, Jerry (NC State University) (T)
1998 Bernholz, Jerzy (North Carolina State U) Growth, Closure, and Breakage Mechanisms of Nanotubes (T)
2004 Bernstein, N Study of Magnetic Anisotropy and Tunneling in Molecular Magnets using Density Functional Theory (P)
2000 Bertsch, George (University of Washington) Real-Time Implementation of TDDFT (T)
2004 Bester, G Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots (P)
2004 Biermann, S Electronic Correlations in the Multi-Orbital System BaVS2 (P)
2009 Biermann, Silke (Ecole Polytechnique Paris) Developments in LDA+DMFT (T)
1996 Binggeli, Nadia (U Cal Berkeley) Ban Structure Engineering at Metal-Semiconductor Interfaces (T)
2012 Birol, T. (Cornell University) Structural and Electronic Trends in Rutile Compounds (P)
2013 Birol, Turan (Cornell University) (T)
2001 Blöchl, Peter E (Uni. Clausthal) A New Two-Thermostat Formulation of Ab-Initio Molecular Dynamics (T)
1995 Blasé, Xavier (University of California at Berkeley) A Mixed-Space Formalism for Dielectric Response Calculations (T)
1993 Blochl, Peter (IBM Zurich) PAW: an all-electron method for first-principles molecular dynamics (T)
2000 Bocquet, Marie-Laure Resoulution of the Surface Structure of an Oxide Film on AG(111) from the Interplay between Measured and Calculated STM Images (P)
1993 Boghosian, Bruce (Thinking Machines) Quantum Monte Carlo for Fermions: Algorithms, Scaling Parallelization and Implementation (T)
1995 Boisvert, Ronald (National Institute of Standards and Technology) Sources and Development of Mathematical Software (T)
2006 Bonini, N Anharmonic effects in graphene, graphite and carbon nanotubes: thermal expansion and phonon lifetimes (P)
2005 Bonini, Nicola Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111) (P)
2005 Bonini, Nicola Structural, vibrational and thermodynamical properties of carbon allotropes from first-principles: form graphite to nanotubes (P)
2009 Bonini, Nicola (Massachusetts Institute of Technology) Low thermal conductivity materials from first principles (P)
1995 Boninsegni, Massimo (University of Illinois) Fixed-Node Quantum Monte Carlo calculations for frustrated antiferromagnets (T)
2014 Booth, George (University of Cambridge) Wavefunction expansions in the solid state: New approaches to reach the thermodynamic limit (T)
2014 Botana, Antia (Universidade de Santiago de Compostela,) Electronic structure of CrN: from macro to nano. (T)
1997 Boustani, l hsan (Universitaet Wuppertal) New Structure Formations of Boron Compounds (P)
2012 Bowler, D. (University College London, UK) Recent Developments in the Linear Scaling DFT code CONQUEST: Constrained DFT, TDDFT, and Basis Sets (T) Slides
1998 Bowler, David (Keele University) Recent Developments in Order N Density Functional Calculations (P)
1999 Bowler, David (University College-London) Density Matrices in O(N) Density Functional Theory (T)
2004 Brand, S Non-Local Treatment of Correlation in Density Functional Theory (P)
1995 Briggs, Emil (North Carolina State University, Raleigh) Electronic Structure Calculations on a Real Space Mesh with Multigrid Acceleration (T)
2013 Briggs, Emil (North Carolina State University) Electronic Structure Calculations on Thousands of CPUs and GPUs (T) Slides
2013 Briggs, Emil (North Carolina State University) (T)
1992 Brommer, K. D (Analytyx) Massively Parallel ab initio Total Energy Calculations on the Connection Machine (T)
2004 Brooks, B.R A Super-Linear Minimization Scheme for the Nudged Elastic Band Method (P)
2004 Browning, N.D Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces (P)
2004 Browning, N.D The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox (P)
2013 Buongiorno, Marco (Nardelli University of North Texas) (T)
2004 Burke, K Electron-Ion Scattering from Time-Dependent Density Functional Theory (P)
2004 Burke, K Nearly Degenerate Excitations in Density Functional Theory (P)
2004 Burke, K Density Functional Theory, Adiabatic Connection, and Excited States (P)
2004 Burke, K. Correlation Energies in the High Density Limit (P)
1995 Burke, Kieron (Tulane University) Ab-initio electronic structure: The case forgradient corrections (T)
1997 Burke, Kieron (Rutgers-Camden) An exchange-correlation energy density for testing density functionals (P)
1998 Burke, Kieron (Rutgers University-Camden) Some Recent Developments in Density Functional Theory (P)
2001 Burke, Kieron (Rutgers University) What is Time-Dependent Density Functional Theory ? (T)
2014 Burke, Kieron (UC Irvine, Chemistry & Physics) Can machines beat humans at electronic structure? (T) Slides
1996 Butler, William (Oak Ridge Natl. Lab) First Principles Calculations of Electronic Transport in Layered Systems (T)
2010 Bytautas, Laimutis (Rice University) New ab initio approaches for accurate description of the bond breaking processes (P)
1998 Côtó, Michel (U Cal Berkeley) Properties of C36: From Molecule to Solid (T)
2014 Calzolari, Arrigo (Consiglio Nazionale delle Ricerche) Novel strategies for the evaluation of the electron and thermal transport in nanostructures (T)
2004 Cancio, A Laplacian-Based Model of the Adiabatic Exchange-Correlation Energy Density in Si Crystal and Atom (P)
2012 Cancio, A. (Ball State University) Laplacian-Based Models for the Exchange Energy (P) Slides
1997 Cancio, Antonio (University of California, Davis) Quantum Monte Carlo Study of the Correlation Hole in Second-row Atoms (P)
1998 Cancio, Antonio (Georgia Institute of Technology) Study of the System Averaged Coulomb Hole in Second Row Atoms (P)
2000 Cancio, Antonio A Localized Orbital Approach to the Correlation (P)
2003 Cancio, Antonio The Exchange-Correlation Energy Density in Silicon: Exploring the Role of the Density Laplacian in Density Functional Theory (T)
2005 Cancio, Antonio (Ball State University) Empirical Laplacian-based model of the adiabatic exchange-correlation energy density in Si (P)
2006 Cancio, Antonio (Ball State University) Developing an empirical Laplacian-based model for the exchange-correlation energy (P)
2013 Cancio, Antonio (Ball State University) (T)
2009 Cancio, Antonio C. (Ball State University) Density functional theories using the laplacian of the density: Developing a practical humerical meta-GGA (P)
2012 Canepa, P. (Wake Forest University) Sequestration and Diffusion of Small Non-Polar Molecules in MOF Materials (T) Slides
2002 Canning, Andrew (LBNL) Large scale electronic structure calculations: algorithms and methodology developments (T)
2004 Car, R Longitudal Polarizability of Long Polymeric Chains: Quasi-One-Dimensional Electrostatics as the Origin of Slow Convergence (P)
2004 Car, R First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways (P)
2004 Car, R Pseudopotential and Plane-Wave Base TPSS Meta-GGA, and Application to the Melting of Silicon (P)
1989 Car, Roberto Dynamics of disorded materials (T)
2013 Car, Roberto (Princeton University) Correlated Electron Calculations with Hartree-Fock Scaling (T) Slides
2001 Carloni, Paolo (SISSA/ISAS) Water in Proteins: a Car-Parrinello Investigation (T)
2014 Carrete, Jesus (Natalio Mingo CEA-Grenoble) Ab-initio lattice thermal conductivity calculations for large libraries of compounds: challenges and strategies (T) Slides
2004 Carrier, P A Calculated Spin-Orbit Splitting of All Diamond-Like and Zinc-Blende Semiconductors: Effects of p1/2 Local Orbitals and Chemical Trends (P)
2005 Carter, Emily (University of Princeton) Reduced Scaling Electronic Structure Methods for Molecules and Materials (T)
2005 Casula, Michele (SISSA) Lattice regularized diffusion Monte Carlo (P)
2005 Casula, Michele (SISSA) Lattice regularized diffusion Monte Carlo (T)
2013 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 (P)
2013 Casula, Michele (Universite Pierre et Marie Curie , France) First-principles calculations of the improper s-wave symmetry for the electronic pairing in iron-based superconductors (T) Slides
2001 Cava, R. J (Princeton University) A Chemical View of the new Superconductors MgB2 and MgCNi3 and a Question for Theorists about Electronic Structure (T)
2004 Cave, R.J Nearly Degenerate Excitations in Density Functional Theory (P)
2004 Ceder, G Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure (P)
2002 Ceder, Gerbrand Density Functional Theory on Lithium-Transition-Metal Oxides for Electrochemical Systems: Some interesting results and failures (T)
2007 Ceder, Gerbrand Infusing 'experience' into first principle methods: The prediction of crystal structure (T)
2004 Ceperley, D.M A New Estimator for Nuclear Forces in Quantum Monte Carlo (P)
2004 Ceperley, D.M PIMC for Heavy Atoms with Pseudo-Hamiltonians (P)
1989 Ceperley, David Pseudo-hamiltonians (T)
1990 Ceperley, David (Illinois) Calculation of excitation energies with quantum Monte Carlo (T)
2001 Ceperley, David (UIUC) Methods for Coupled Electronic-Ionic Monte Carlo (T)
2013 Ceperley, David (University of Illinois Urbana-Champaign) (T)
2008 Ceresoli, Davide (SISSA) Ab-initio pseudopotential theory of the orbital magnetization (T) Slides
1990 Chacham, Helio (Berkeley) Insulator-metal transition in solid Xenon and Hydrogen (T)
2014 Chakraborty, Ari (Syracuse University) Investigation of electron-hole interaction in nanoparticles using explicitly correlated wave function based methods (T)
1999 Challacombe, Matt (Los Alamos National Lab) New Methods for Linear Scaling SCF Theory (T)
1990 Chan, C. T (Ames Lab) olecular dynamics with tight-binding Hamiltonians (T)
2002 Chan, Che-Ting (Hong Kong University of Science and Technology) The effect of electric field and surface charging on surface properties (T)
1989 Chan, Chiting Tight Binding MD simulations (T)
2012 Chan, G. (Princeton University) Density Matrix Entanglement Embedding for Strongly Correlated Electronic Structure (T) Slides
2009 Chan, J.A. (National Renewable Energy Laboratory) Cancellation of non-lineraity for energy vs. occupation producers polarons and diminishes ferromagnetic interactions in Zn-VI:Vzn (P)
2009 Chan, J.A. (National Renewable Energy Laboratory) Electronic correlation impedes ferromagnetism via cation vacancies in Zn-chalcogenides (P)
2008 Chan, Tzu-Liang (Institute for Computational Engineering and Sciences) Efficient algorithms for the electronic structure of nanocrystals (T) Slides
2000 Chang, Eric (University of California at Berkeley) Optical Spectrum and Excitons of Alpha Quartz (T)
2002 Chang, Kee Joo (Korea Advanced Institute of Science and Technology) Quantized conductance in Na atomic wires and magnetic ordering in heterostructured C/BN nanotubes (T)
2013 Changlani, Hitesh (University of Illinois at Urbana Champaign) Semistochastic Quantum Monte Carlo with the use of spatial and time reversal symmetries (P)
1998 Charlier, Jean-Christopher (U Catholique de Louvain) Microscopic Growth Mechanism for Carbon Nanotubes (T)
2012 Cheiwchanchamnangij, T. (Case Western Reserve University) Quasiparticle Band Structure Calculations of Monolayer, Bilayer, and Bulk MoS2 (P) Slides
1992 Chelikowsky, J (U. Minn) Order-disorder transformations and elastic anomalies in silica (T)
2005 Chelikowsky, Jim (University of Texas at Austin) Magnetic Doping of Quantum Dots (T)
2010 Chelikowsky, Jim (University of Texas at Austin) Pseudopotential calculations 25 years after Kleinman-Bylander (T)
2008 Chen, Hanghui (Yale University) A First Principle Study of LaAIO3/SrTiO3 Heteointerfaces (P)
2010 Chen, Hanghui (Yale University) Intermixtures at LaAlO3/SrTiO3 interfaces (P)
1998 Chen, Melvin (Harvard University) Density Functional Studies of the Chemistry and Electronic Structure of the Molybdenum Trioxide (010) Surface (P)
2013 Chen, Xin (Oak Ridge National Laboratory) High magnetocrystalline anisotropy in oxides with near cubic local environments (P)
2008 Chen, Yun-Wen (University of Florida) First-pinciples study of -quartz (0001) surface and its interaction with water layers (P)
2012 Chen, Z. (University of Massachusetts at Amherst) Spectral Propagation Schemes for TDDFT Calculations with Applications to Molecules and CNT's (P) Slides
1998 Cheng, Hai-Ping (University of Florida) Microsolvation and Proton Transfer in Water Clusters (P)
2009 Cheng, Hai-Ping (Quantum theory project, University of Florida) Comparative study of metal clusters by quantum Monte Carlo method (P)
2004 Cherno, D.F Finding Occupancies Through Direct Minimization of the Free Energy in Density-Functional Calculations (P)
2004 Chiesa, S A New Estimator for Nuclear Forces in Quantum Monte Carlo (P)
2005 Chiesa, Simone (University of Illinois) Correcting finite size errors in QMC (T)
2013 Chiesa, Simone (College of William & Mary) (T)
1998 Cho, Kyeongjae (Stanford) Dynamical Processes on Silicon Surfaces (T)
2002 Choi, Hyoung Joon (UC Berkeley/LBNL) Superconductivity of MgB2 from First Principles (T)
2005 Choi, Hyoung Joon (Korea Institute for Advanced Study) Structures and electronic structures of K3C60 monolayers (P)
2009 Choi, Woon Ih (National Renewable Energy Laboratory) Divacancy-Nitrogen-Assisted Transition Metal Dispersion and Hydrogen Adsorption in Defective Graphenes: A First-Principles Study (P)
2004 Chou, M-Y Laplacian-Based Model of the Adiabatic Exchange-Correlation Energy Density in Si Crystal and Atom (P)
2004 Chou, M.-Y First-Principles Study of Semiconductor Nanowires: Electronic and Optical Properties (P)
2004 Chou, M.Y First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides (P)
2004 Chou, M.Y Lattice Vibrations of Silicon Nanowire [110] (P)
1995 Chou, Mei-Yin (Georgia Institute Of Technology) Finding transferable tight-binding total energy models for semiconductors (T)
2003 Chou, Mei-Yin Quantum Size Effects on the Stability and Growth of Metal Thin Films (T)
2006 Chou, Mei-Yin (Georgia Institute of Technology) Excitonic effects and optical properties of Si nanowires (T)
2009 Chou, Mei-Yin (School of Physics, Georgia Tech) Calculation of the contact resistance through graphene with realistic metal contacts (P)
2013 Chou, Mei-Yin (Academia Sinica) (T)
1989 Christiansen, Phillip Effective Potential QMC (T)
2004 Chu, J-W A Super-Linear Minimization Scheme for the Nudged Elastic Band Method (P)
2012 Clark, B. (Princeton University) Approaching Strongly Correlated Systems using Partial Node FCIQMC (T) Slides
2005 Clark, Bryan (University of Illinois at Urbana-Champaign) Calculation of off-diagonal long range order in Bulk 4He (P)
2013 Clark, Bryan (Station Q, Microsoft Research) (T)
2004 Clark, S.J Implementation of a Density Functional Perturbation Theory Algorithm within a Plane Wave Ab Initio Code (P)
2004 Clark, S.J Non-Local Treatment of Correlation in Density Functional Theory (P)
2011 Clune, Tom (NASA) Managing Complex Scientific Applications: A Climate Modeling Perspective (T)
1998 Cociorva, Daniel (Ohio State University) Quasiparticle Calculation of Band Offsets of AlN-GaN (P)
1997 Cockayne, Eric (Yale University) (P)
1998 Cockayne, Eric (Yale University) Toward First-Principles Models for Ferroelectricity and Piezoelectricity in Solid Solutions (P)
2004 Cococcioni, M Liquid Water, Solvated Ions, and Electron-Transfer Reorganization Energies from First-Principles Molecular Dynamics (P)
2004 Cococcioni, M Electronic-Enthalpy Functional for First-principles Simulations of Finite Systems Under Pressure (P)
2005 Cococcioni, Matteo Nanoparticles under pressure (T)
2009 Cococcioni, Matteo (University of Minnesota) Extended LDA+U functional for covalent systems (T) Slides
2008 Coh, Sinisa (Rutgers University) Is electric polarization well-defined in a Chern insulatoR? (P)
2010 Coh, Sinisa (Rutgers University) Calculation of the Chern-Simons orbital magnetoelectric coupling (P)
2001 Cohen, Marvin L (UC Berkeley) Almost Ab Initio Calculations for Superconductors (T)
2002 Cohen, Marvin L. (UC Berkeley/LBNL) Historical and Personal View of Electronic Structure Theory (T)
2008 Cohen, Morrel (Rutgers and Princeton) Partition Theory; Further Developments (T)
2004 Cohen, Morrel H (Rutgers University) Interpreting the Kohn-Sham Spectrum (T)
2007 Cohen, R.E (Carnegie Institution) Quantum Monte Carlo Simulations of high pressure phase transitions in SiO2 (T)
2009 Cohen, R.E. (Carnegie Institution of Washington) High-temperature high-pressure properties of silica from quantum Monte Carlo (P)
1997 Coker, David (Boston U) Electronically Nonadiabatic Excited State Dynamics of Molecules in the Condensed Phase (T)
2009 Coleman, Neal (Ball State University) Density functional theories using the laplacian of the density: Developing a practical humerical meta-GGA (P)
2000 Colletti, Leonardo "Testing Hund's rule in quantum dots through Diffusion Monte Carlo calculations (P)
2005 Conley, Kevin (Wake Forest University) A Four-Component Relativistic PAW Method (P)
2008 Cooper, Valentino (Rutgers University) Applications of the van der Waals density functional to DNA and metal organic framework materials (T) Slides
2013 Cooper, Valentino (Oak Ridge National Laboratory) Orbital engineering of carrier mobilities and densities at oxide interfaces (P)
2009 Cox, Daniel (University of California, Davis) Electronic structure and properties of biomaterials (T) Slides
2004 Crawford, T. Daniel (Virginia Tech) Local Correlation in Molecular Response Properties (T)
2002 Crespi, Vincent (Penn State University) Designing new semiconductor alloys from novel CVD precursors: Direct bandgap semiconductors that lattice match silicon (T)
1998 Csanyi, Gabor (Massachusetts Institute of Technology) Separability Approximations for Correlation in the Electron Gas (P)
2000 Csanyi, Gabor Recent Advances in Tensor-Product Representation of Correlation in the Electron Gas (P)
2004 Csonka, G.I Energies of Organic Molecules and Atoms in Density Functional Theory (P)
2013 Curtarolo, Stefano (Duke University) The Quest for Descriptors in High-Throughput Searches: Thermoelectrics and Topological Insulators (T) Slides
2013 Curtarolo, Stefano (Duke University) (T)
2004 D'Avezac, M First-Principles NMR in Metallic Systems: All-Electron Magnetic Response for the Chemical and Knight Shifts from Pseudopotential Calculations (P)
2005 Dabo, Ismaila Vibrational Recognition of CO adsorption sites on transition metal surfaces (P)
2009 Dai, Xi (Institute of Physics Chinese Academy of Sciences) LDA+Gutzwiller method and its application to iron pnictides (T) Slides
1998 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 (P)
2004 Das, D QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver (P)
2012 Das, H. (Cornell University) First Principles Investigation of Structural and Electronic Properties of Hexagonal Rare-Earth Ferrites, RFeO3 (R=Lu-Tm) (P) Slides
2004 Davenport, J Theoretical Study of Magnetic Orbital and Lattice Structure of MnF2 (P)
2003 de Gironcoli, Stefano LDA+U Calculation of Iron-Containing Minerals (T)
1996 Deavan, David M (Iowa State U) Geometry Optimization Using a Genetic Algorithm (T)
2006 Dederichs, Peter (Forschungszentrum Juelich) Exchange interactions in dilute magnetic semiconductors (T)
1998 Deisz, John (Black Hills State University) Single-Particle Excitations in a Two-Dimensional Superconductor (P)
2005 Delaney, Kris (University of Illinois at Urbana-Champaign) Coupled Electron-Ion Monte Carlo Study of Hydrogen (P)
2010 Deslippe, Jack (University of California at Berkeley) Pushing the limits of the GW-BSE methodology for complex materials, molecules and nano-systems (T)
1999 Di Ventra, Massimiliano (Vanderbilt University) Transport Calculations in Nanostructures Froin First-Principles (T)
2005 Diéguez, Oswaldo (Rutgers University) First-principles simulations at constant electric polarization (P)
2006 Dieguez, Oswaldo (Rutgers University) Mapping of energy versus polarization in ferroelectric materials (T)
2004 Dion, M Van der Waals Forces in Density Functional Theory (P)
2005 Dion, Maxime (Rutgers University) Scaling in time dependent current density functional theory (P)
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2013 Hong, Jiawang (Rutgers University) (T)
2013 Hong, Jiawang (Rutgers University) Beyond Piezoelectrics: First-Principles Theory and Calculation of Flexoelectricity (T) Slides
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2013 Honrao, Shreyas (Cornell University) Density-functional Study of the Kinetics of Chemical Transformation of Cobalt to Cobalt Oxides (P)
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2005 Ismail-Beigi, Sohrab (Yale University) Excited State Forces from Ab Initio Green's Functions: Application to Self-trapped Excitons in Quartz (T)
2006 Ismail-Beigi, Sohrab (Yale University) Ab initio prediction of the electronic and optical properties of single-walled GaN nanotubes (P)
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2005 Jacobsen, Karsten (Technical University) Bayesian Error Estimation in Density Functional Theory (T)
2004 Jacobson, K.W Partly Occupied Wannier Functions (P)
2000 Jarrell, Mark (University of Cincinnati) Dynamical Cluster Approximation (T)
2006 Jarrell, Mark (University of Cincinnati) Dynamical Mean Field Theory - Beyond infinite dimensions and single sites (T)
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2009 Jhi, Seung-Hoon (Department of Physics, Pohang University of Science and Technology) Divacancy-Nitrogen-Assisted Transition Metal Dispersion and Hydrogen Adsorption in Defective Graphenes: A First-Principles Study (P)
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2013 Jiang, Jie (Yale University) CdSe quantum dot/carbon nanotube hybrid photovolatic systems (P)
2012 Jiang, L. (University of Pennsylvania) Electrons on a Leash: Topology-based Charge Partitioning and Rigorous Definition of Oxidation States in Solids (T) Slides
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1995 Jonsson, Lars (The Ohio State University) Large local-field corrections in optical rotatory power of quartz and selenium (T)
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2007 Kühne, Thomas (ETH Zurich) A Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics (T)
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2012 Kim, S. (University of Pennsylvania) Strong Dependence of Oxide Work Functions on Surface Structures (P)
2008 Kim, Seungchul (Seoul National University) Origin of Unusual Electronic and Atomic Structures of Epitaxial Graphene on SiC (P)
2010 Kim, Seungchul (University of Pennsylvania) Polarization dependence of palladium deposit (P)
1997 Kim, Yong-Hoon (University of Illinois) (P)
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2013 Kolb, Brian (Massachusetts Institute of Technology) (T)
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2013 Krakauer, Henry (College of William & Mary) (T)
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2013 Krogel, Jaron (Oak Ridge National Laboratory) (T)
2000 Kronik, Leeor (University of Minnesota) Electronic and Structural Properties of Sodium Clusters: A Pseudopotential Based Density Functional Approach (T)
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2003 Kuemmel, Stephan The Exact Kohn-Sham Exchange Potential: Iterative Construction and Counterintuitive Properties (T)
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2013 Lee, Chan-Woo (University of Pennsylvania) (T)
2005 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 (P)
2012 Lee, J. (Cornell University) Two-Level States In Substitutional Mixed Crystal: Ab Initio Predictions for Glass Transitions (P)
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2013 Letchworth Weaver, Kendra (Cornell University) (T)
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2006 Li, Shen (Rutgers University) Ferroelectricity and multiferroicity in the Dion-Jacobson compounds ABiNb2O7, A=Cs, (MnCl), from rst principles (P)
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2009 Li, Yan (University of California, Davis) Electronic Structure of unconventional superconducting transition metal nitrides (P)
2013 Li, Yan (North Carolina State University) Mechanistic Aspects of Nitrogen Cycle: the Action of Copper-Containing Nitrite Reductase (P)
2013 Liang, Xin (Yale University) (T)
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2014 Lin, Chungwei (University of Texas at Austin) Oxygen Vacancy in SrTiO3 (T)
2006 Lin, Pei (Georgia Institute of Technology) Ab Initio Study of Helium Cluster Formation at the Vacancy in Palladium (P)
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2012 Liu, S. (University of Pennsylvania) Development of a Classical Potential for PbTiO3 (P)
2013 Liu, Shi (University of Pennsylvania) First-principles-guided design of classical interatomic potential for oxides (P)
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2012 Longo-Pazos, R. (The University of Texas at Dallas) Intrinsic Voltage Limit and Crystal Field Splitting in Silicate Cathode Materials for Li-Ion Batteries (P) Slides
2012 Lopez, M. (Wake Forest University) Ab Initio Calculation of Indirect Spin-Spin Coupling Constants (P) Slides
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2013 Louie, Steven (University of California at Berkeley) Electronic Excitations in Solids and Nanostructures: GW, GW-BSE, and Beyond (T)
2013 Louie, Steven G. (University of California at Berkeley) (T)
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2009 Lu, Deyu (Department of Chemistry, University of California, Davis) Optical properties of nanostructures from novel density matrix based methods (P)
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2013 Lu, Deyu (Brookhaven National Laboratory) Environment-dependent U for CeOx from first principles (P)
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2004 Lu, W Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? (P)
2010 Lu, W (North Carolina State University) Electronic and transport properties of carbon nanoribbons: edge effects and nitrogen doping (P)
2000 Lu, Wenchang Ab Initio Calculation of Reflectance Anisotropy Spectroscopy of SiC(001) (3 x 2) Surface (P)
2005 Lu, Wenchang (North Carolina State University) Non-equilibrium Quantum Transport in Nanoscale Devices: An Efficient O(N) Approach (T)
2013 Lu, Wenchang (NC State University) (T)
2006 Lukashev, Pavel (Case Western Reserve University) Structural and Electronic Properties of Copper Sulfides (P)
2004 Lundqvist, B.I Van der Waals Forces in Density Functional Theory (P)
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2004 Ma, Z First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides (P)
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2004 Maitra, N.T Nearly Degenerate Excitations in Density Functional Theory (P)
2010 Makri, Nancy (University of Illinois) Urbana-Champaign (T)
2006 Malashevich, Andrei (Rutgers University) First-principles study of polarization and piezoelectric properties of MgxZn1-xO (P)
2008 Malashevich, Andrei (Rutgers University) First-principles study of improper ferroelectricity in TbMnO3 (P)
2010 Malashevich, Andrei (University of California at Berkeley) Theory of orbital magnetoelectric response (T)
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2010 Martirez, John Mark (University of Pennsylvania) First principles investigation of surface dynamics involving OH on thin-film BaTiO3 surfaces (P)
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2000 Marzari, Nicola Surface Chemistry from Frst-Principles: Dissociative Chemisorption of Cl2on Al(111) (P)
2001 Marzari, Nicola (Princeton University) Extended-Space Car-Parrinello Molecular Dynamics (T)
2009 Marzari, Nicola (Massachusetts Institute of Technology) Low thermal conductivity materials from first principles (P)
2009 Marzari, Nicola (Massachusetts Institute of Technology Department of Material Science and Engineering) Room temperature ionic liquids as electrolytes in lithium battery applications (P)
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2009 Matsumoto, Munehisa (University of California, Davis) First-principle simulation of Cerium compounds (P)
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2001 Mauri, Francesco (Paris VI) All-electron magnetic response with pseudopotentials: NMR chemical shifts (T)
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2012 McMahon, J. (University of Illinois) On the Molecular Dissociation of Dense Hydrogen and the Solid/Liquid Transition in the Atomic Phase via Free-energy Calculations (T) Slides
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2013 Mehta, Abhijit (Duke University) (T)
2013 Mehta, Abhijit (Duke University) Zigzag Phase Transition in Quantum Wires and Localization in Constrictions (T) Slides
2014 Mele, Eugene (University of Pennsylvania) Twist and Texture in Multilayer Graphene (T) Slides
2003 Mele, Gene Piezoelectric Effects in BN Tubes (T)
2003 Mella, Massimo Computing Accurate Forces in Quantum Monte Carlo Using Pulay's Corrections and Energy Minimisation (T)
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2013 Mendez Polanco, Miguel Angel (University of Pennsylvania) (T)
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2000 Meyer, Mernd Design of Novel Ferroelectric Materials via Compositional Inversion Symmetry Breaking (P)
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2004 Mitas, Lubos (North Carolina State University) Coupled Quantum Monte Carlo and Ab-Initio Molecular Dynamics Simulations (T)
2011 Mitas, Lubos (North Carolina State U) Quantum Monte Carlo: structure of many-body fermion nodes and spins as dynamical variables (T)
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2010 Ranjan, Vivek (North Carolina State University) High Energy Density Storage in Ferroelectric Polymers (T)
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2013 Rappe, Andy (University of Pennsylvania) (T)
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1997 Ray, John (Clemson University) (P)
2013 Rebola, Alejandro (University of Illinois at Chicago) (T)
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2013 Rong, Xi (Massachusetts Institute of Technology) (T)
2013 Rosenberg, Peter (College of William and Mary) (T)
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2005 Roundy, David (Cornell University) Internal friction and the silicon divacancy (T)
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2002 Saito, Susumu (Tokyo Institute of Technology) Superconductivity Revisited: FET vs. Chemical Doping into Fullerite (T)
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2012 Saldana-Greco, D. (University of Pennsylvania) Thermodynamic Stability of the CaMnO3 (001) Surface (P) Slides
2013 Saldana-Greco, Diomedes (University of Pennsylvania) Carrier Density Modulation in the Graphene/Ferroelectric Interface (P)
2008 Salvetti, M Strain-dependence of the superconducting critical temperature Tc in Al and Nb from first principles (P)
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2004 Santiso, E Dissociation of Formaldehyde in Nanostructured Carbon Materials (P)
1997 Satpathy, Sashi (University of Missouri) (P)
2013 Satta, Alessandra (CNR-IOM Cagliari) Carboxyl groups on hydrated calcite from first principles (P)
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2000 Savrasov, Sergej (Rutgers University) Electronic Structure Calculations with Dynamical Mean Field Theory (T)
2004 Savrasov, Sergej Y (New Jersey Institute of Technology) Electronic Structure Calculations with Dynamical Mean Field Theory (T)
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2009 Savrasov, Sergey Y. (University of California, Davis) Iron Pnictides: A New Member of High-Tc Superconductors (P)
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1990 Schmidt, Kevin (Arizona State) Correlated Wavefunction for the atoms He through Ne (T)
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2004 Selloni, A Multilayer Water on Anatase (101) Surface: Adsorption Modes and Reactivity (P)
2014 Selloni, Annabella (Princeton University) TiO2/Ferroelectric Heterostructures as Polarization-Promoted Catalysts for Water Oxidation (T) Slides
1997 Sevilla, Elena (University of Connecticut) Total Energies of Zirconia (P)
2012 Shah, S. (University of Central Florida) Self-Diffusion of Ag, Cu, and Ni Islands on Surfaces: An Application of SLKMC-II (P) Slides
1998 Shah, Vaishali (Arnes Laboratory) Ab initio Density Based Molecular Dynamics Study of Small Clusters (P)
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2012 Sheppard, D. (Los Alamos National Laboratory) A Generalized Solid-State Nudged Elastic Band Method (T) Slides
2013 SHI, HAO (The College of William and Mary) Recent developments in auxiliary-field quantum Monte Carlo: symmetry and constraint release (P)
2004 Shi, L Harrison's Tight-Binding Theory Revisited (P)
2012 Shih, B. (State University of New York at Buffalo) Screened Coulomb and Exchange Parameters of Localized Electrons in the Self-Consistent Constrained RPA (P)
2010 Shih, Bi-Ching (University at Buffalo) Screened Coulomb interactions between localized electrons in solids (P)
2010 Shih, CK (University of Texas at Austin) Quantum size effects in metallic ultra-thin films: surface energy, workfunction and superconductivity (T)
2005 Shin, Daejin (Arizona State University) Fixed-phase path integral monte carlo simulations of quantum dots in magnetic fields (P)
2005 Shin, Young-Han (University of Pennsylvania) Nucleation and growth mechanism of ferroelectric domain-wall motion (P)
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1998 Shirley, Eric (National Institute of Standards and Technology) Optimal Basis Sets for Brillouin-Zone Sampling (P)
2000 Shirley, Eric A Model Dielectric Function with Improve Local-Field Effects (P)
1997 Shumway, John (University of Illinois at Urbana-Champaign) Quantum Monte Carlo Calculations on Quantum Dots (P)
1998 Shumway, John (University of Illinois at Urbana-Champaign) Path Integral Monte Carlo Study of an Electron-Hole Plasma (P)
2003 Shumway, John Path Integral Monte Carlo Methods for Quantum Dots (T)
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1992 Silvestrelli, P (SISSA) Auxiliary field QMC for continuous systems (T)
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2013 Singh, Arunima (Cornell University) Computational synthesis of single-layer III-V materials (P)
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1992 Zhang, Q (NCSU) C60 dynamics, isomerization, and precursors (T)
2004 Zhang, Q Weak Bonding of Corner Carbon Atoms in Titanium-Carbide Nanocrystals (P)
2005 Zhang, Qin (The University of Georgia) Structural, vibrational and electronic analysis of titanium-carbide nanocrystals (P)
2004 Zhang, S A New Estimator for Nuclear Forces in Quantum Monte Carlo (P)
2012 Zhang, S. (College of William and Mary) Auxiliary-Field Quantum Monte Carlo Calculations of Excited States and Strongly Correlated Systems (T) Slides
2010 Zhang, Shengbai (Rensselaer Polytechnic Institute) Boundary Effects on the Electronic States of Nanomaterials (T)
1995 Zhang, Shiwei (Los Alamos National Laboratory) A Constrained Path Quantum Monte Carlo Method for Fermion Ground States (T)
2008 Zhang, Shiwei (College of William and Mary) A stochastic independent-electron approach for correlated systems (T) Slides
2013 Zhang, Shiwei (College of William & Mary) Auxiliary-field quantum Monte Carlo calculations of excited states and strongly correlated systems (T) Slides
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2004 Zhao, X First-Principles Study of Semiconductor Nanowires: Electronic and Optical Properties (P)
2004 Zhao, X.Y Lattice Vibrations of Silicon Nanowire [110] (P)
2000 Zhao, Xinyuan Tight-Binding Study of Compressed Solid Hydrogen (P)
2013 Zheng, Fan (University of Pennsylvania) (T)
1995 Zhong, Weiqing (Rutgers University) Structural Phase Transitions in Cubic Perovskites From First Principles (T)
2013 Zhou, Qibin (Physics Department, Rutgers University) (T)
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2010 Zhou, Yunkai (University of Texas at Dallas) Diagonalization-free real space DFT calculations using Chebyshev filtered subspace iteration (P)
1998 Zhu, Wei-Jing (Cornell University) Effective Interatomic Potential in Boron Bonding (P)
1990 Zhu, Xuejun (Berkeley) Theory of the quasiparticle mass in semiconductors (T)
1993 Zhu, Xuejun (AT&T) Wigner Crystal versus Quantum Hall Liquid: Finite Densities and Finite Temperatures (T)
2012 Zhuang, H. (Cornell University) Optical Properties of Twisted Bilayer Graphene (P)
2013 Zhuang, Houlong (Cornell University) Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting (P)
1998 Zonnan, Barry (Columbia University) Approaching the Electronic States of Large Semiconductor Quantum Dots (P)
2004 Zunger, A Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots (P)
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1990 Zunger, Alex (NREL) First-principles statistical mechanics of ordered and disordered systems (T)
2001 Zunger, Alex (NREL) Pseudopotential Many-Body Theory of the Electronic Structure of 10**3 to 10**6 Atom Quantum Nanostructures (T)
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2012 Zwanziger, J. (Dalhousie University, Canada) Homogeneous Electric and Magnetic Fields in Periodic Systems (T) Slides