Workshop on Recent Developments in Electronic Structure Methods
Index of Invited Talks and Posters (1989-2024)
Purpose of this archive
To preserve the history of the Workshop on Recent Developments in Electronic Structure Methods, the Materials Computation Center has collected and indexed available materials, both printed and electronic. An archive such as this offers a unique view of the scientific trends and people involved in this area of research since 1989.
To generate these entries, we performed optical-character recognition on scanned archives, where electronic archives were unavailable. Next steps are additional proofreading, cross-linking to enable search by different fields, and completing the archive.
Contents
The archive contains each presenter's name, affiliation at the time of the workshop, title of their presentation, and hyperlinks to abstracts and talk slides (when available).
† indicates first author.
- Invited Speakers, sorted by year then last name
- Posters, sorted by year then last name
- Talks and posters, sorted by name
Talks and posters, sorted by name
1739 records
| Year | Name | Title of talk (T) or poster (P) | Slides |
|---|---|---|---|
| 2013 | A., Juan (Santana Oak Ridge National Laboratory) | ||
| 2019 | Abbamonte, Peter (Physics, University of Illinois) | Concerning issues about the plasmon lifetime in some correlated metals (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) | (P) | |
| 2006 | Abtew, Tesfaye (Ohio University) | (P) | |
| 2013 | Addagarla, Tejas (University of Massachusetts, Amherst) | (P) | |
| 2013 | Addari, Danilo (CNR IOM Cagliari) | (P) | |
| 2022 | Adebambo, Paul (Federal University of Agriculture) | ||
| 2022 | Adhikary, Souren (Indian Institute of Science Education and Research Tirupati, India) | ||
| 2019 | Adhikari † (Puja Adhikari, Layla Shafei, Saro San, Paul Rulis, and Wai-Yim Ching. Affiliation: Department of Physics and Astronomy, University of Missouri ñ Kansas City, Kansas City, MO 64110) | (P) | |
| 2023 | Afrassa, Mesfin Asfaw (Adama Science and Technology University) | ||
| 2022 | Afrassa, Mesfin Asfaw (Adama Science and Technology University) | ||
| 2019 | Afroosheh † (Sajjad Afroosheh1, Daejong Yang2,3, Jeong Oen Lee4, Hyunjun Cho4, Shailabh Kumar2, Radwanual H. Siddique2, Vinayak Narasimhan2, Young-Zoon Yoon5, Hyuck Choo2,4,5, Alexey T. Zayak1 1. Department of Physics and Astronomy, Center for Pure and Applied Photosc) | (P) | |
| 2014 | Agapito, Luis (University of North Texas) | (T) | |
| 2019 | Ahmed † (Aarouj Ahmed, Irene Marzoli, University of Camerino, Italy) | (P) | |
| 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) | |
| 2017 | Alexandradinata, Aris (Yale University) | (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) | (T) | |
| 2018 | Allen, Philip (Stony Brook) | Beyond quasiparticles: computing features of spectral functions (T) | |
| 2012 | Aminpour, M. (University of Central Florida) | (P) | |
| 2013 | Aminpour, Maral (University of Central Florida) | (T) | |
| 2016 | Amsler, Maximilian (Northwestern ) | (T) | |
| 2009 | Analytis, James (Stanford University) | Fe-Based superconductors (T) | |
| 2004 | Andersen, K.E | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters (P) | |
| 2022 | Anderson, Tyler (Cornell University) | ||
| 2005 | Anderson, James (McMaster University) | (P) | |
| 2023 | Andrade, Xavier | The INQ code: reinventing the electronic-structure code | |
| 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) | |
| 2023 | Aguilar-Solis, Brianna (University of California, Merced) | ||
| 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) | |
| 2022 | Artrith, Nongnuch (U. of Utrecht, NL) | (T) | |
| 2013 | Artrith, Nongnuch (Massachusetts Institute of Technology) | (P) | |
| 1993 | Aryasetiawan, Ferdi (Max-Planck Inst., Stuttgart) | GW method for transition metals (T) | |
| 2008 | Aryasetiawan, Ferdi (Chiba University) | (T) | |
| 1997 | Ashcroft, Neil (Cornell) | Electronic Instabilities in Dense Hydrogen (T) | |
| 2022 | Asres, Georgies Alene (Addis Ababa Institute of Technology) | ||
| 2016 | Assaraf, Roland (Université Pierre et Marie Curie) | (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) | |
| 2004 | Atlas, S.R | Ensemble Density Functional Theory for Multiscale Dynamical Potentials (P) | |
| 2013 | Atlas, Susan (University of New Mexico) | (P) | |
| 2022 | Ayoola, Adeolu (University of Ibadan Nigeria) | ||
| 2018 | Baer, Roi (Hebrew U) | Stochastic Methods for Electronic Structure and Dynamics (T) | |
| 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) | ||
| 2005 | Bajdich, Michal (North Carolina State University) | Pfaffian wavefunctions with pairing orbitals for QMC (T) | |
| 2008 | Bajdich, Michal (North Carolina State University) | (P) | |
| 2006 | Baletto, Francesca | (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) | |
| 2022 | Balwade, Mahesh (Indian Institute of Technology) | ||
| 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) | |
| 2023 | Barker, Bradford (University of California, Merced) | ||
| 2023 | Bernardi, Marco | Frontiers of First-Principles Electron-Phonon Interactions: Spinful, Data-Driven, and Parsimonious | |
| 1990 | Barnett, Robert (Berkeley) | Quantum Monte Carlo calculation of transition dipole moments (T) | |
| 2012 | Baroni, S. (SISSA, Italy) | Ab Initio Colors (T) | |
| 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) | (P) | |
| 2008 | Barraza-Lopez, Salvador (Virginia Tech) | (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) | |
| 1990 | Bartlett, Rob (Florida) | Some Challenges from quantum chemistry (T) | |
| 2000 | Bartlett, Rodney J (University of Florida) | Ab initio Density Functional Theory (T) | |
| 2023 | Baruah, Tunna (The University of Texas at El Paso) | ||
| 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) | (T) | |
| 2022 | Basov, Dmitri (Columbia University) | (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) | (P) | |
| 2023 | Baxter, Chance (University of New Mexico) | ||
| 2010 | Bealing, Clive (King's College London) | (P) | |
| 2008 | Beaudet, Todd (UIUC) | (P) | |
| 2009 | Beaudet, Todd D. (Department of Physics, University of Illinois) | Quantum Monte Carlo study of molecular titanium dihydride (P) | |
| 2022 | Beck, Sophie (CCQ-Flatiron Institute) | (T) | |
| 1996 | Becke, Axel D (Queen's U) | Exact (Hartree-Fock) Exchange and Density Functional Theory (T) | |
| 2017 | Behler, Jorg (Georg-August-Universität Göttingen) | (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) | (T) | |
| 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) | |
| 2005 | Bennett, Joseph (University of Pennsylvania) | (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) | (P) | |
| 2017 | Berkelbach, Tim (University of Chicago ) | (T) | |
| 2012 | Berlijn, T. (Brookhaven National Laboratory) | (P) | |
| 2015 | Bernadi, Marco (University of California at Berkeley) | (T) | |
| 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) | |
| 2015 | Bertsch, Gregory (University of Washington) | (T) | |
| 2004 | Bester, G | Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots (P) | |
| 2017 | Bianco, Raffaello (Università La Sapienza Roma) | (T) | |
| 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) | |
| 2017 | Birenbaum †, Axiel (ORNL) (Axiel Yael Birenbaum, Valentino R. Cooper, Dilpuneet S. Aidhy, William J. Weber) | (P) | |
| 2012 | Birol, T. (Cornell University) | (P) | |
| 2013 | Birol, Turan (Cornell University) | (T) | |
| 2023 | Biswas, Tathagata (Arizona State University) | ||
| 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) | |
| 2016 | Blum, Volker (Duke) | (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) | |
| 2022 | Bonini, John (Flatiron Institute) | ||
| 2023 | Bonini, John | Lattice dynamics with broken time reversal symmetry | |
| 2006 | Bonini, N | (P) | |
| 2005 | Bonini, Nicola | (P) | |
| 2005 | Bonini, Nicola | (P) | |
| 2009 | Bonini, Nicola (Massachusetts Institute of Technology) | Low thermal conductivity materials from first principles (P) | |
| 2019 | Bonini † (John Bonini, David Vanderbilt, and Karin M. Rabe Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019) | (P) | |
| 1995 | Boninsegni, Massimo (University of Illinois) | Fixed-Node Quantum Monte Carlo calculations for frustrated antiferromagnets (T) | |
| 2014 | Booth, George (University of Cambridge) | (T) | |
| 2014 | Botana, Antia (Universidade de Santiago de Compostela,) | (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) | |
| 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) | |
| 2016 | Bradlyn, Barry (Princeton) | (T) | |
| 2004 | Brand, S | Non-Local Treatment of Correlation in Density Functional Theory (P) | |
| 2018 | Bravaya, Ksenia | Temporary anions: electronic structure and spin-forbidden chemistry. (T) | |
| 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) | (T) | |
| 2013 | Briggs, Emil (North Carolina State University) | (T) | |
| 2017 | Briggs †, Emil (North Carolina State University ) (Emil Briggs, Wenchang Lu, and J. Bernholc) | (P) | |
| 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) | |
| 2022 | Bujdák, Radovan (Slovak University of Technology in Bratislava) | ||
| 2013 | Buongiorno, Marco (Nardelli University of North Texas) | (T) | |
| 2024 | Burke, Kieron (| Ensemble DFT for electronic excitations | | |
| 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) | (T) | |
| 2019 | Busemeyer † (Brian Busemeyer, Gregory J. MacDougall, and Lucas K. Wagner, Dept. of Physics, University of Illinois at Urbana-Champaign) | (P) | |
| 1996 | Butler, William (Oak Ridge Natl. Lab) | First Principles Calculations of Electronic Transport in Layered Systems (T) | |
| 2015 | Bylaska, Eric (Pacific Northwest National Laboratory) | (T) | |
| 2024 | Bystrom, Kyle (Harvard University) | The CIDER Framework for Machine Learning Exchange-Correlation Functionals (P) | |
| 2010 | Bytautas, Laimutis (Rice University) | (P) | |
| 2017 | Byun †, Young-Moo (University of Missouri, Columbia ) (Young-Moo Byun and Carsten A. Ullrich) | (P) | |
| 2015 | Côté, Michel (Université de Montréal) | (T) | |
| 1998 | Côtó, Michel (U Cal Berkeley) | Properties of C36: From Molecule to Solid (T) | |
| 2014 | Calzolari, Arrigo (Consiglio Nazionale delle Ricerche) | (T) | |
| 2024 | Campbell, David K. (Boston University) | Multiscale Functional Renormalization Group Approach to the 1D Extended Hubbard Model | |
| 2024 | Canestraight, Annabelle (University of California, Santa Barbara) | Dynamical Downfolding and Construction of Effective Hamiltonians for Correlated Systems (P) | |
| 2024 | Cancio, Antonio C. (Ball State University) | Designing Computationally Efficient Laplacian-based Kinetic Energy Density Functionals (P) | |
| 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) | (P) | |
| 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) | (P) | |
| 2006 | Cancio, Antonio (Ball State University) | (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) | |
| 2019 | Cancio † (Antonio C. Cancio, Ball State University) | (P) | |
| 2017 | Cancio †, Antonio (Ball State University ) (Antonio C. Cancio, Kieron Burke) | (P) | |
| 2012 | Canepa, P. (Wake Forest University) | Sequestration and Diffusion of Small Non-Polar Molecules in MOF Materials (T) | |
| 2002 | Canning, Andrew (LBNL) | Large scale electronic structure calculations: algorithms and methodology developments (T) | |
| 2023 | Cano, Jennifer | Engineering topological phases with a superlattice potential | |
| 2022 | Car, Roberto (Princeton University) | (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) | (T) | |
| 2018 | Carleo, Giuseppe (Flatiron) | Neural-network quantum states (T) | |
| 2001 | Carloni, Paolo (SISSA/ISAS) | Water in Proteins: a Car-Parrinello Investigation (T) | |
| 2014 | Carrete, Jesus (Natalio Mingo CEA-Grenoble) | (T) | |
| 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) | |
| 2019 | Carvalho Gomes † (Lidia C. Gomes(1), Jiaxing Qu(2), Michael Toriyama(2), and Elif Ertekin(2) - (1)National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, Urbana, IL, USA. (2)Department of Mechanical Science & Engineering and Materia) | (P) | |
| 2005 | Casula, Michele (SISSA) | (P) | |
| 2005 | Casula, Michele (SISSA) | Lattice regularized diffusion Monte Carlo (T) | |
| 2013 | Casula, Michele (Universite Pierre et Marie Curie and CNRS) | (P) | |
| 2013 | Casula, Michele (Universite Pierre et Marie Curie , France) | (T) | |
| 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) | (T) | |
| 1990 | Chacham, Helio (Berkeley) | Insulator-metal transition in solid Xenon and Hydrogen (T) | |
| 2014 | Chakraborty, Ari (Syracuse University) | (T) | |
| 1999 | Challacombe, Matt (Los Alamos National Lab) | New Methods for Linear Scaling SCF Theory (T) | |
| 2024 | Chamberlain, Grace (James Madison University) | Modeling High Entropy Oxides with DFT and Statistical Mechanics (P) | |
| 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) | |
| 2019 | Chan, Garnet K. (Chemistry and Chemical Engineering, Caltech) | Coupled cluster methods in the condensed phase (T) | |
| 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) | (T) | |
| 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) | |
| 2024 | Chang, Yueqing (Rutgers University) | Vacancy-induced Tunable Kondo Effect in Twisted Bilayer Graphene (P) | |
| 2023 | Chang, Yueqing (Rutgers University) | ||
| 2022 | Chang, Yueqing (UIUC) | (T) | |
| 2019 | Chang † (Yueqing Chang, Lucas K. Wagner, University of Illinois at Urbana-Champaign) | (P) | |
| 2013 | Changlani, Hitesh (University of Illinois at Urbana Champaign) | (P) | |
| 2016 | Changlani, Hitesh (University of Illinois, Urbana-Champaign) | (T) | |
| 1998 | Charlier, Jean-Christopher (U Catholique de Louvain) | Microscopic Growth Mechanism for Carbon Nanotubes (T) | |
| 2012 | Cheiwchanchamnangij, T. (Case Western Reserve University) | (P) | |
| 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) | |
| 2015 | Chelikowsky, Jim (U of Texas Austin) | (T) | |
| 2008 | Chen, Hanghui (Yale University) | (P) | |
| 2010 | Chen, Hanghui (Yale University) | (P) | |
| 2022 | Chen, Kun (CCQ-Flatiron Institute) | (T) | |
| 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) | (P) | |
| 2008 | Chen, Yun-Wen (University of Florida) | (P) | |
| 2012 | Chen, Z. (University of Massachusetts at Amherst) | (P) | |
| 2022 | Chen, Siyuan (College of William & Mary) | ||
| 2019 | Chen † Siyuan Chen (Department of Physics, College of William & Mary), Mario Motta (Division of Chemistry, California Institute of Technology), Fengjie Ma (Department of Physics, Beijing Normal University), and Shiwei Zhang (Center for Computational Quantum ) | (P) | |
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| 1998 | Cheng, Hai-Ping (University of Florida) | Microsolvation and Proton Transfer in Water Clusters (P) | |
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| 2022 | Chetty, Nithaya (University of Witwatersrand) | (T) | |
| 2004 | Chiesa, S | A New Estimator for Nuclear Forces in Quantum Monte Carlo (P) | |
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| 2013 | Chiesa, Simone (College of William & Mary) | (T) | |
| 1998 | Cho, Kyeongjae (Stanford) | Dynamical Processes on Silicon Surfaces (T) | |
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| 2022 | Choudhary, Kamal (National Institute of Standards and Technology) | ||
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| 2022 | Cogollo, Beatriz (University of Cartagena) | ||
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| 2024 | Crisostomo, Steven (University of California, Irvine) | Green’s Function Functionals as Density Functionals (P) | |
| 1998 | Csanyi, Gabor (Massachusetts Institute of Technology) | Separability Approximations for Correlation in the Electron Gas (P) | |
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| 2013 | Curtarolo, Stefano (Duke University) | (T) | |
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| 2022 | Dabo, Ismaila (PennState) | (T) | |
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| 2017 | Dai, Xi (Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Beijing, China and Collaborative Innovation Center of Quantum Matter, Beijing, China) | (T) | |
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| 2022 | Del Grande, Rafael (University of California, Merced) | ||
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| 2023 | Del Grande, Rafael (University of California, Merced) | ||
| 2010 | Deslippe, Jack (University of California at Berkeley) | Pushing the limits of the GW-BSE methodology for complex materials, molecules and nano-systems (T) | |
| 2024 | Dhakal, Ramesh (Wake Forest University) | Ab Initio Approach to Spin-Phonon Coupling in Transition Metal Insulators (P) | |
| 1999 | Di Ventra, Massimiliano (Vanderbilt University) | Transport Calculations in Nanostructures Froin First-Principles (T) | |
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| 2024 | Ding, Jingxuan (Harvard University) | Reaction and Ion Transport at Solid-state Battery Electrode-electrolyte Interface from Machine Learning Molecular Dynamics (P) | |
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| 2018 | Dreyer, Cyrus (Rutgers) | Current-density implementation for calculating flexoelectric coefficients (T) | |
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| 2004 | Du, Y | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects (P) | |
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| 2022 | Edossa, Teshome Gerbaba (Wachemo University, Hosanna, Ethiopia) | ||
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| 2005 | Erwin, Steve (Naval Research Laboratory) | Tailoring ferromagnetic semiconductors (T) | |
| 2022 | Eskridge, Brandon (College of William and Mary) | ||
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| 2010 | Fennie, Craig (Cornell University) | Magnetoelectric coupling and switching in layered perovskites (T) | |
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| 1997 | Filippi, Claudia (UIUC) | (P) | |
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| 1998 | Fu, Liang (Catholic University of America) | Hartree-Fock Studies of Surface Properties of Barium Titanate (P) | |
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| 1998 | Görling, Andreas (Technische U München) | A Kohn-Sham Method for Solids with Exact Exchange Potential and Energy (T) | |
| 2005 | Güçlü, A (Cornell University) | (P) | |
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| 2007 | Güçlü, A.D (Duke U) | Strong localization in circular quantum dots (T) | |
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| 2009 | Galli, Giulia (Department of Chemistry, University of California, Davis) | Infrared and Raman spectra of water and simple solvated ions from ab-initio molecular dynamics (P) | |
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| 2009 | Galli, Giulia (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides (P) | |
| 2014 | Galli, Giulia (University of Chicago) | (T) | |
| 2019 | Galli, Giulia (The University of Chicago, Chemistry) | (T) | |
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| 2013 | Gani, Satrio (College of William and Mary) | (T) | |
| 2024 | Ganter, Owen (Wake Forest University) | Significance of Structural Disorder For Charge Dynamics in θ-(ET)2X Materials (P) | |
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| 1998 | Garcia-Zacarias, Angelica (University of South Carolina) | Theoretical Interpretation of Conductivity Measurements of a Thiotolane Sandwich: A Molecular Scale Electronic Controller (P) | |
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| 2013 | Garrity, Kevin (Rutgers University) | (T) | |
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| 2022 | Gao, Siyu (Carnegie Mellon University) | (P) | |
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| 2017 | Ge †, Xiaochuan (Brookhaven National Laboratory) (Xiaochuan Ge and Deyu Lu) | (P) | |
| 2002 | Gebauer, Ralph (Princeton University) | Non-equilibrium quantum dynamics approach to transport (T) | |
| 2022 | Ganesh, Panchapakesan (Center for Nanophase Materials Sciences, Oak Ridge National Laboratory) | (P) | |
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| 2022 | Georgescu, Alexandru Bogdan (Northwestern University) | (P) | |
| 2015 | Georgescu, Alexandru (Yale U ) | (T) | |
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| 2009 | Ghiringhelli, Luca (Fritz-Haber Institute, Berlin, Germany) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations (P) | |
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| 2024 | Ghosh, Andreas (University of Pennsylvania) | Recent Progress in the Rappe Group: Bulk Photovoltaic Effect and Catalysis in Li-CO2 Batteries (P) | |
| 2023 | Ghosh, Sayantani | The role of nanostructured metal halide perovskite materials in solar energy harvesting | |
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| 2022 | Giustino, Feliciano (UT-Austin) | (T) | |
| 2007 | Giustino, Feliciano (UC Berkeley) | Electron-phonon interaction in carbon-based materials: from superconducting diamond to single-layer graphene (T) | |
| 2015 | Giustino, Feliciano (U of Oxford) | (T) | |
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| 2012 | Goldsmith, Z. (University of Pennsylvania) | (P) | |
| 2010 | Gong, Cheng (University of Texas at Dallas) | (P) | |
| 2013 | Gong, Xin-Gao (Fudan University) | (T) | |
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| 2023 | Gorelik, Rachel (Arizona State University) | ||
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| 2023 | Govoni, Marco | Embedding theory and defects (virtual) | |
| 2024 | Gnawali, Suresh (Georgia State University) | High-order Harmonic Generation in Graphene Quantum Dots in the Field of an Elliptically Polarized Optical Pulse (P) | |
| 2009 | Grant, Paul M. (IBM Research Staff Member, Emeritus) | Electronic structure of rocksalt copper monoxide – a proxy for high temperature superconductivity (P) | |
| 2019 | Grasselli, Federico (Scuola Internazionale Superiore di Studi Avanzati) | (T) | |
| 2022 | Griffin, Sinead (Lawrence Berkeley Laboratory) | (T) | |
| 2000 | Grinberg, Ilya | Accurate Construction of Transition Metal Pseudopotentials (P) | |
| 2003 | Grinberg, Ilya | Ab Initio Based Modeling of Complex Disordered Oxides (T) | |
| 2019 | Gropp, William (University of Illinois, National Center for Supercomputing Applications) | (T) | |
| 1997 | Gross, E. K. U (Hardy and U Wurzburg) | Density Functional Theory of Excited States and Time-Dependent Phenomena (T) | |
| 2004 | Gross, Eberhard K.U (Freie Universitat Berlin) | Density Functional Theory of Superconductivity (T) | |
| 2016 | Gross, Hardy (Max-Planck Institute, Halle) | (T) | |
| 2004 | Grossman, J.C | Optical Properties of Silicon Nanoparticles in the Presence of Water (P) | |
| 1995 | Grossman, Jeffrey (University of Illinois) | Electronic Structure of Silicon and Carbon Clusters: Comparison of Mean-Field and Quantum Monte Carlo Methods (T) | |
| 2001 | Groves, John T (Princeton University) | Reactive Metal-Oxo Complexes in Biology. Understanding Cytochrome P450, AlkB, Methane Monooxygenase and Myoglobin, (T) | |
| 2002 | Gubernatis, James E. (Los Alamos National Laboratory) | Magnetic and Non-Magnetic Properties of the Periodic Anderson Model and its Relevance to f Electron Materials (T) | |
| 2023 | Gull, Emanuel | Electronic Structure – a view from finite-temperature field theory | |
| 2013 | Gull, Emanuel (University of Michigan) | (T) | |
| 2013 | Gull, Emanuel (University of Michigan) | (T) | |
| 2015 | Gull, Emmanuel (U of Michigan) | (T) | |
| 2013 | Gunceler, Deniz (Cornell University) | (P) | |
| 1996 | Gunnarsson, Olle (Max Planck Inst) | Mott Transition and Large Orbital Degeneracy: Lattice Monte Carlo Calculations for a Fullerene Model (T) | |
| 2004 | Guo, Hong (McGill University) | Modeling Charge Transport in Molecular Electronics: a Combined DFT and Non-equilibrium Green's Function Approach (T) | |
| 2009 | Guo, Hong (McGill University) | Computational theory of non-equilibrium spin transport (T) | |
| 2012 | Guo, Y. (University of Cambridge, UK) | (P) | |
| 2023 | Gupta, Adway (Arizona State University) | ||
| 2019 | Gutierrez Cortes † (Boris Daniel Gutierrez Cortes, Anthony Dutoi. University of the Pacific) | (P) | |
| 1992 | Gygi, F (IBM Zurich) | Adaptive Riemannian metric for electronic structure calculations (T) | |
| 2007 | Gygi, François (UC Davis) | Large-scale electronic structure calculations on the BlueGene/L computer (T) | |
| 2009 | Gygi, Francois (Department of Applied Science, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations (P) | |
| 2009 | Gygi, Francois (Department of Applied Science, University of California, Davis) | New algorithms and implementations for large-scale first-principles molecular dynamics (P) | |
| 2009 | Gygi, Francois (Department of Applied Science, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure (P) | |
| 2024 | Habis, Fatimah (University of North Texas) | Designing Point Defects with Low Electron-Phonon Coupling in 2D Materials (P) | |
| 2022 | Haile, Asnake (Assosa University) | (P) | |
| 2013 | Halil Kulahlioglu, Adem (North Carolina State University, Physics Dep.) | (T) | |
| 2014 | Hamann, Don (Rutgers University, Piscataway, NJ and Mat-Sim Research LLC, Murray Hill, NJ) | (T) | |
| 1997 | Hamann, Donald (Bell Labs & Lucent Technologies) | GGA's in Adaptive Coordinates- Theory and Critical Applications (T) | |
| 2004 | Hamann, Donald R (Rutgers University and Lucent Bell Laboratories) | Strain Perturbations and Other Recent Developments in the ABINIT Software Package (T) | |
| 2004 | Hammes-Schier, S | Application of the Nuclear-Electronic Orbital (NEO) Method to Proton Transfer Reactions: Electron-Proton Correlation Effects (P) | |
| 2009 | Han, Myung Joon (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors (P) | |
| 2009 | Han, Myung Joon (University of California, Davis) | First-principle simulation of Cerium compounds (P) | |
| 2010 | Hansel, Rachael (Vanderbilt) | (P) | |
| 2004 | Hansen, L.B | Partly Occupied Wannier Functions (P) | |
| 1996 | Harmon, Bruce (Iowa State U) | Ab Initio Spin Dynamics for Magnets (T) | |
| 2006 | Harmon, Bruce (Iowa State University & Ames Lab) | Introduction to the theory of magnetism in solids (T) | |
| 2010 | Harmon, Bruce (Ames Laboratory) | FeAs superconductors: Electronic Structure Calculations are Relevant! (T) | |
| 2015 | Harmon, Bruce (Iowa State University) | (T) | |
| 2007 | Harrison, Robert (U. Tennessee/ORNL) | Fast multiresolution methods with guaranteed precision (T) | |
| 2011 | Harrison, Robert J. (Oak Ridge Natl Labs) | Paths for computational chemistry to the exascale (T) | |
| 2019 | Hart † (Gus L. W. Hart, Wiley S. Morgan, John E. Christensen, Parker K. Hamilton, Jeremy J. Jorgensen, Branton J. Campbell, Rodney W. Forcade) | (P) | |
| 2017 | Hartman †, Steven (Washington University in St. Louis) (Steven Hartman, Arashdeep Thind, Sung Beom Cho and Rohan Mishra) | (P) | |
| 2017 | Hasan, Zahid (Princeton University) | (T) | |
| 2019 | Hasan † (Sahib A. Hasan, Department of Physics and Astronomy/University of Missouri-Kansas City) | (P) | |
| 2023 | Hasin, Kishwar-E (UC Merced) | ||
| 2007 | Haule, Kristjan (Rutgers U) | Electronic Structure of Strongly Correlated Electron Materials: A Dynamical Mean Field Perspective (T) | |
| 2019 | Haydock † (Roger Haydock, Department of Physics and Materials Science Institute, University of Oregon) | (P) | |
| 1998 | Haynes, Peter (University of Cambridge) | Corrected Penalty Functional Method for O(N) Total Energy Calculations (P) | |
| 2004 | Haynes, Peter D (University of Cambridge) | Linear-scaling Density-functional Theory with Plane Waves (T) | |
| 2004 | Hazzard, K.R.A | Electronic Charge Distribution of Silicon Tri-Interstitial Defects (P) | |
| 2004 | Hazzard, K.R.A | Free Energy and Transition Rate Calculations Beyond the Harmonic Approximation (P) | |
| 2004 | Hazzard, K.R.A | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects (P) | |
| 2008 | He, Jun (Argonne National Laboratory) | (P) | |
| 2004 | He, L | Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots (P) | |
| 2009 | He, Yuping (Department of Chemistry, University of California, Davis) | Thermal transport at the nanoscale (P) | |
| 2011 | Head-Gordon, Martin (U.C. Berkeley) | Post-modern valence bond theory (T) | |
| 2017 | Head-Gordon, Martin (UC Berkeley) | (T) | |
| 2009 | Hector, Jr., Louis G. (General Motors Technical Center, Warren, Michigan) | Mg solid solution strengthening from first principles (P) | |
| 2006 | Heinonen, Olle (Seagate Inc) | Materials, microstructure, magnetism, and spin transport: the physics soup of recording heads (T) | |
| 2013 | Heinonen, Olle (Argonne National Laboratory) | (T) | |
| 1998 | Hellberg, C. Stephen (Naval Research Lab) | Investigating Strongly Correlated Systems with Density Functional Theory and Lattice Models (T) | |
| 2013 | Hendriks, Christopher (College of William and Mary) | (T) | |
| 2003 | Henkelman, Graeme | Method for Long Time Scale Simulations of Solids: Application to Metal Crystal Growth and Dopant Clustering in Silicon (T) | |
| 2004 | Hennig, R.G | Diffusion Monte Carlo for High-Pressure Silicon Phases (P) | |
| 2004 | Hennig, R.G | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum (P) | |
| 2004 | Hennig, R.G | Fast Diffusion Mechanism of Silicon Tri-Interstitial Defects (P) | |
| 2000 | Hennig, Richard | Application of Density-Matrix Correlation Functional to Transition Metal Impurities (P) | |
| 2005 | Hennig, Richard (Ohio State University) | DMC calculations of high pressure phases in Si and defects in Si (T) | |
| 2008 | Hennig, Richard (Cornell University) | (T) | |
| 2009 | Hennig, Richard (Cornell University, Department of Materials Science and Engineering) | Quantum Monte Carlo calculations of benzene dimers (P) | |
| 2006 | Herwadkar, Aditi (Case Western Reserve University) | (P) | |
| 1999 | Hess, Daryl (Naval Research Lab) | Quasiparticle Band Structure, Excitation Spectra, and Density Functional Theories (T) | |
| 1997 | Hill, Nicola (Yale University) | (P) | |
| 2005 | Hino, Osamu (Cornell University) | (P) | |
| 2013 | Hodak, Miro (NCSU) | (T) | |
| 2007 | Hodak, Miroslav (NC State U) | Hybrid DFT/DFT simulation method for biological systems (T) | |
| 2008 | Hodak, Miroslav (North Carolina State University) | (P) | |
| 1995 | Hohl, Detlef (KFA Juelich) | First principles free energies - mixing hydrogen and helium (T) | |
| 2017 | Holmes, Adam (Cornell University) | (T) | |
| 2018 | Holtzwarth, Natalie (Wake Forest) | Perspectives on the Projector Augmented Wave Method (PAW) (T) | |
| 2013 | Holzman, Markus (Centre National de la Recherche Scientifique , France) | (T) | |
| 2013 | Holzmann, Markus (CNRS) | (T) | |
| 2012 | Holzwarth, N. (Wake Forest University) | (P) | |
| 2009 | Holzwarth, N. A. W. (Department of Physics, Wake Forest University) | Simulations of Li-ion migration in LiPON electrolytes (P) | |
| 2010 | Holzwarth, N. A. W. (Wake Forest University) | (P) | |
| 2004 | Holzwarth, N.A.W (Wake Forest University) | Optimization with Surrogates for Electronic-Structure Calculations (P) | |
| 2004 | Holzwarth, N.A.W (Wake Forest University) | A Method for Calculating Surface Electronic Structures Using Semi-Infinite Boundary Conditions (P) | |
| 2004 | Holzwarth, N.A.W (Wake Forest University) | Comparison of the Electronic Structures of Three Phases of FePO4 (Olivine, Quartz, and CrVO4) (P) | |
| 2005 | Holzwarth, N.A.W (Wake Forest University) | (P) | |
| 2006 | Holzwarth, N.A.W (Wake Forest University) | (P) | |
| 1998 | Holzwarth, Natalie (Wake Forest University) | Analysis of Projector Functions Constructed for the PAW (Projector Augmented Wave) Method of Electronic Structure Calculations (P) | |
| 2000 | Holzwarth, Natalie (Wake Forest University) | A Projector Augmented Wave (PAW) Code for Electronic Structure Calculations -- Pwpaw and Atompaw (P) | |
| 2013 | Holzwarth, Natalie (Wake Forest University) | (P) | |
| 2012 | Hong, J. (Rutgers University) | (P) | |
| 2013 | Hong, Jiawang (Rutgers University) | (T) | |
| 2013 | Hong, Jiawang (Rutgers University) | (T) | |
| 2012 | Hong, S. (University of Central Florida) | (P) | |
| 1997 | HONG, SUKLYUN (Georgia Institute of Technology) | Effect of hydrogen on silicon surfaces (P) | |
| 2013 | Honrao, Shreyas (Cornell University) | (P) | |
| 1997 | Hood, Randy (Cambridge) | Monte Carlo Investigation of Exchange and Correlation in Silicon (T) | |
| 2023 | Hossain, Md Kamal (University of California Merced) | ||
| 2019 | Howard † (Jason Howard, Materials Science Department Argonne National Lab) | (P) | |
| 2017 | Howard †, Jason (Wake Forest University) (Jason Howard and N.A.W. Holzwarth) | (P) | |
| 2010 | Hsu, Han (University of Minnesota) | Spin-state crossover in lower-mantle minerals and lanthanum cobaltite (LaCoO3) (T) | |
| 2023 | Hu, Chen (UC Berkeley) | ||
| 2012 | Huang, L. (Case Western Reserve University) | (P) | |
| 2010 | Huang, Min (University of Texas at Dallas) | (P) | |
| 2012 | Huang, S. (Washington University) | (P) | |
| 2008 | Huda, Muhammad (National Renewable Energy laboratory) | (P) | |
| 2019 | Hudson † (Blake Hudson (UIowa) Joseph Bennett (UIowa) Dongyue Liang (Boston University) Qiang Cui (Boston University) Sara Mason (UIowa)) | (P) | |
| 2015 | Hung, Linda (U of Illinois Chicago) | (T) | |
| 2022 | Hurtado, Adrian (Stony Brook University) | (P) | |
| 2017 | Hwang †, Jeongwoon (University of Texas at Dallas Hwang P9) (Jeongwoon Hwang, Chenxi Zhang, and Kyeongjae Cho) | (P) | |
| 2004 | Hyldgaard, P | Van der Waals Forces in Density Functional Theory (P) | |
| 2004 | Iñiguez, J | Interplay Between Structure and Magnetism in Se1__xTexCuO3 Alloys (P) | |
| 2004 | Iddir, H | Theoretical and Experimental Studies of Pt and Au on TiO2 Surfaces (P) | |
| 2004 | Idrobo, J.C | The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 Compounds of the Form Mg2B3Ox (P) | |
| 2004 | Ignatius, J | Multigrid Methods for Electronic Structure Calculations (P) | |
| 1997 | Ihm, Jisoon (U Cal Berkeley) | New Computational Scheme to Calculate Tunneling Rate and Conductivity Based on the Plane-Wave Conjugate-Gradient Method (T) | |
| 1999 | Ihm, Jisoon (Seoul National University) | Transport and Field Emission In Vstrious Structures of Carbon Nanotubesl (T) | |
| 2006 | Inam, F (Ohio University) | (P) | |
| 1998 | Ireta, Joel (Universidad Aut6noma Metropolitana-Iztapalapa) | Ab Initio Study of the Adsorption of Iodine on Pt (111) Surface (P) | |
| 2022 | Ismail-Beigi, Sohrab (Yale University) | (T) | |
| 2012 | Ismail-Beigi, S. (Yale University) | Progress and Challenges with Luttinger-Ward Approaches for Going Beyond DFT (T) | |
| 1998 | Ismail-Beigi, Sohrab (Massachusetts Institute of Technology) | Locality of the Density Matrix in Metals> Semiconductors> and Insulators (P) | |
| 2000 | Ismail-Beigi, Sohrab (Massachusetts Institute of Technology) | New Algebraic Formulation of ab initio Calculation: DFT++ (T) | |
| 2001 | Ismail-Beigi, Sohrab (UC Berkeley) | Coupling of Nonlocal Potentials to Electromagnetic Fields (T) | |
| 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) | (P) | |
| 2013 | Ismail-Beigi, Sohrab (Yale University) | (T) | |
| 2017 | Ismail-Beigi †, Sohrab (Yale University) (Sohrab Ismail-Beigi, Subhasish Mandal, Minjung Kim, Eric Mikida, Kavitha Chandrasekar, Qi Li, Eric Bohm, Prateek Jindal, Nikhil Jain, Laxmikant V. Kale, Glenn J. Martyna) | (P) | |
| 2024 | Izmaylov, Artur (University of Toronto) | Quantum chemistry problems and quantum computing algorithms | |
| 2024 | Jacobs, Christopher (West Virginia University) | Combined ARPES and DFT+eDMFT Investigation on High-temperature Topological Superconductivity in the FeTexSe1-x System (P) | |
| 2003 | Jacobsen, Karsten | Evolutionary Search Approach to Materials Design (T) | |
| 2005 | Jacobsen, Karsten (Technical University) | Bayesian Error Estimation in Density Functional Theory (T) | |
| 2004 | Jacobson, K.W | Partly Occupied Wannier Functions (P) | |
| 2022 | Jardine, Malcolm (University of Pittsburgh) | (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) | |
| 2004 | Jayanthi, C.S | A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures (P) | |
| 2022 | Jayaraj, Anooja (University of North Texas) | (P) | |
| 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) | |
| 2012 | Jiang, J. (Yale University) | (P) | |
| 2008 | Jiang, jie (NC State University) | (P) | |
| 2013 | Jiang, Jie (Yale University) | (P) | |
| 2012 | Jiang, L. (University of Pennsylvania) | Electrons on a Leash: Topology-based Charge Partitioning and Rigorous Definition of Oxidation States in Solids (T) | |
| 2022 | Jiang, Xuance (Stony Brook University) | (P) | |
| 2023 | Jiang, Xuance (Stony Brook University) | ||
| 2024 | Jiang, Xuance (Brookhaven National Laboratory) | Two-dimensional Topological Superconductivity with Rashba Type Pairing in 1T’-WS2/2H-WS2 Heterophase Bilayer (P) | |
| 2013 | Jiang, Lai (University of Pennsylvania) | (P) | |
| 2022 | Jin, Zheting (Yale University) | (P) | |
| 2024 | Jin, Zheting (Yale University) | Energy-lowering Structural Distortions in Cuprates: Impact on Crystal and Electronic Structures (P) | |
| 2017 | Jing , Wang (Georgia Institute of Technology) (Wang Jing) | (P) | |
| 1998 | Joannopoulos, John D | Deliberately Designed Materials: A Challenge for Ab Initio Investigations (T) | |
| 2006 | Jochym, Dominik (Durham University) | (P) | |
| 2009 | Johannes, Michelle (Naval Research Laboratory) | Theoretical perspective on Fe-pnictide Superconductivity (T) | |
| 2004 | Johannes, Michelle D (Naval Research Laboratories) | Can Electronic Structure Calculations Explain the Complex Properties of NaxCoO2? (T) | |
| 1999 | Johnson, Duane (UIUC) | Order(N) for Metals: Myths or Reality? (T) | |
| 2008 | Johnston, Karen (1Max-Planck Institute for Polymer Research) | (P) | |
| 1996 | Jones, Matthew D (UIUC) | Atoms in Strong Magnetic Fields (T) | |
| 2019 | Jones † (Diamond T. Jones, Ali AbbaspourTamijani, Blake G. Hudson, Joseph W. Bennett, and Sara E. Mason. Department of Chemistry, University of Iowa, Iowa City, Iowa, 52242) | (P) | |
| 1995 | Jonsson, Lars (The Ohio State University) | Large local-field corrections in optical rotatory power of quartz and selenium (T) | |
| 1999 | Jonsson, Lars (The Ohio State University) | Tilne-dependent Biexciton Correlations in Nanoscale Quantum Dot (T) | |
| 2019 | Jorgensen † (Jeremy Jorgensen, BYU; Tom Sederberg, BYU, Nate Foulk, BYU, Natalie Coy, BYU, Nic Ducharme, BYU, Gus Hart, BYU) | (P) | |
| 2024 | Joyce, Lily Jade (Rensselaer Polytechnic Institute) | Materials Discovery using Machine Learning and DFT for Interconnects (P) | |
| 2009 | Junes, Jan (University of California, Davis) | Microscopic theory of many- electron behavior (P) | |
| 2006 | Jungthawan, Sirichok (Suranaree University of Technology) | (P) | |
| 2004 | Junquera, J | A New Proposal for a United Pseudopotential Format (P) | |
| 2012 | Jurchescu, O. (Wake Forest University) | Tailoring Crystalline Order in Organic Thin-Film Transistors by Exploring Interactions at Interfaces (T) | |
| 1998 | Kübler, Jürgen (Technische U Darmstadt) | Noncollinear Magnetism in Itinerant-Electron Systems (T) | |
| 2007 | Kühne, Thomas (ETH Zurich) | A Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics (T) | |
| 2012 | Kabir, A. (University of Central Florida) | (P) | |
| 1997 | Kais, Sabre (Purdue University) | Finite Size Basis Set Scaling Ansatz for Atoms (P) | |
| 2019 | Kaiser † (Alexander Kaiser and Stephan K¸mmel Theoretical Physics IV, University of Bayreuth, 95440 Bayreuth, Germany) | (P) | |
| 2012 | Kakekhani, A. (Yale University) | (P) | |
| 2013 | Kakekhani, Arvin (Yale University) | (P) | |
| 2008 | Kale, Laxmikant (Sanjay) (University of Illinois) | (T) | |
| 1989 | Kalia, Rajiv | Quantum Molecular Dynamics (T) | |
| 1990 | Kalos, Malvin (Cornell) | Exact Monte Carlo for few-electron systems (T) | |
| 1997 | Kalos, Malvin (Cornell U) | The Future of High-Performance Computing and Computational Science (After-dinner talk) (T) | |
| 2024 | Kamanetska, Maria (Boston University) | Quantum phenomena in single molecule junctions | |
| 2004 | Kanai, Y | Reaction of Alkynes with H-Si(111): A Density Functional Theory Study (P) | |
| 2004 | Kanai, Y | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways (P) | |
| 2018 | Kanai, Yosuke | Electronic Stopping from Non-equilibrium Real-Time TDDFT Simulations: Development and Applications (T) | |
| 2011 | Kane, Charlie (UPenn) | Topological Insulators and Topological Band Theory (T) | |
| 2010 | Kang, Joongoo (Korea Advanced Institute of Science and Technology) | (P) | |
| 2010 | Kang, Wei (Brookhaven National Laboratory) | (P) | |
| 2019 | Kang † (Kisung Kang1, David G. Cahill1,2, and AndrÈ Schleife1,2,3 || 1. Department of Material Science and Engineering, 2. Frederick Seitz Materials Research Laboratory, 3. National Center for Supercomputing Applications, University of Illinois at Urbana-C) | (P) | |
| 2017 | Kang †, Joongoo (DGIST) (Joongoo Kang, Ji-Sang Park, Pauls Stradins, and Su- Huai Wei) | (P) | |
| 2013 | Kapetanakis, Myron (Vanderbilt University & ORNL) | (P) | |
| 2012 | Kara, A. (University of South Florida) | (P) | |
| 2004 | Karcz, J.S | Finding Occupancies Through Direct Minimization of the Free Energy in Density-Functional Calculations (P) | |
| 2000 | Karki, Bijaya (University of Minnesota) | High-Pressure Thermoelasticity of Minerals from First Principles (T) | |
| 2022 | Karmakar, Sreejani (Indian Institute of Science Education and Research, Tirupati) | (P) | |
| 2015 | Kas, Joshua (University of Washington, Seattle) | (T) | |
| 2015 | Kas, Joshua (U of Washington) | (T) | |
| 2019 | Kas, Joshua (Physics, University of Washington) | (T) | |
| 2009 | Kasinathan, Deepa (University of California, Davis) | Microscopic theory of many- electron behavior (P) | |
| 2009 | Katsnelson, M. I. (Institute for Molecules and Materials, Radboud University) | Strong Anharmonicity Drives the W(001) Surface Phase Transition (P) | |
| 2009 | Katsnelson, Mikhail (Radbound University of Nijmegen) | Graphene: Corrugations, defects, scattering mechanisms, and chemical functionalization (T) | |
| 2009 | Katsnelson, Mikhail (Institute for Melecules and Materials, Radbound University) | The Self Consistent Ab Initio Lattice Dynamical method (P) | |
| 2024 | Kaufold, Benjamin (Northeastern University) | Automated Active Space Selection for Molecules and Complexes with Dipole Moments (P) | |
| 2012 | Kaur, A. (University of California Davis) | (P) | |
| 2009 | Kaur, Amandeep (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides (P) | |
| 2024 | Kavanagh, Seán R. (Harvard University) | doped: Python Toolkit for Robust and Repeatable Charged Defect Supercell Calculations (P) | |
| 2004 | Kawazoe, Y | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters (P) | |
| 2024 | Kaxiras, Efthimios (Harvard University) | Electronic structure and correlations in twisted multilayer graphene | |
| 2001 | Kaxiras, Efthimios (Harvard University) | Multiscale Approaches based on Ab-Initio Calculations (T) | |
| 2006 | Kent, P (Oak Ridge Naional Laboratory) | (P) | |
| 1998 | Kent, Paul (U Cambridge) | Quantum Monte Carlo Techniques for Excited States of Periodic Systems (T) | |
| 2005 | Kent, Paul (University of Cincinnati) | Combined DFT and many-body calculations of cuprate superconductors (T) | |
| 2009 | Kent, Paul (Oak Ridge National Laboratory) | Comparative study of metal clusters by quantum Monte Carlo method (P) | |
| 2013 | Kent, Paul (Oak Ridge National Laboratory) | (T) | |
| 2015 | Kent, Paul (Oak Ridge National Laboratory) | (T) | |
| 2012 | Kestyn, J. (University of Massachusetts at Amherst) | (P) | |
| 2013 | Kestyn, James (University of Massachusetts Amherst) | (P) | |
| 2005 | Khoo, K (University of California at Berkeley) | (P) | |
| 2010 | Khoo, K H (Lawrence Berkeley National Laboratory, Department of Energy) | (P) | |
| 2016 | Kilina, Svetlana (North Dakota State) | (T) | |
| 2023 | Kim, Eunja (UTEP) | ||
| 1997 | Kim, Hanchul (U Minn) | Electronic and Structural Properties of the As Vacancy on the (110) Surface of GaA's (T) | |
| 2004 | Kim, J | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver (P) | |
| 2004 | Kim, J | Electronic Charge Distribution of Silicon Tri-Interstitial Defects (P) | |
| 2004 | Kim, J | C28-Derived Molecular Solids: Structure, Electron-Phonon Interaction and Doping (P) | |
| 2006 | Kim, Jeongnim (UIUC) | (P) | |
| 2009 | Kim, Jeongnim (National Center for Supercomputing Applications, Materials Computation Center for University of Illinois) | Quantum Monte Carlo study of molecular titanium dihydride (P) | |
| 2013 | Kim, Jeongnim (Oak Ridge National Laboratory) | (T) | |
| 1998 | Kim, Kwiseon (Case Western Reserve University) | Electronic Structure of Group-III Nitride Alloys (P) | |
| 2005 | Kim, Kwiseon (National Renewable Energy Laboratory) | (P) | |
| 2009 | Kim, Kwiseon (National Renewable Energy Laboratory) | Divacancy-Nitrogen-Assisted Transition Metal Dispersion and Hydrogen Adsorption in Defective Graphenes: A First-Principles Study (P) | |
| 2012 | Kim, S. (University of Pennsylvania) | (P) | |
| 2008 | Kim, Seungchul (Seoul National University) | (P) | |
| 2010 | Kim, Seungchul (University of Pennsylvania) | (P) | |
| 2024 | Kim, Sung-Yup (University of Texas at El Paso) | Friction of Alumina Borate from Molecular Dynamics Simulations: A Lubricant for Space Exploration (P) | |
| 2022 | Kim, Yong-Hoon (Korea Advanced Institute of Science and Technology) | (P) | |
| 1997 | Kim, Yong-Hoon (University of Illinois) | (P) | |
| 1998 | 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 (P) | |
| 2000 | Kim, Yong-Hoon | Exact-Exchange-Base Hybrid-Method Investigations of Small Molecules (P) | |
| 2000 | Kim, Yong-Hoon | Urbana-OORI: A New Paradigm for the Electronic-Structure Code Development (P) | |
| 2009 | 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 (P) | |
| 2023 | Kim, Youngkuk (Sungkyunkwan University) | ||
| 2016 | Kim, Youngkuk (University of Pennsylvania) | (T) | |
| 2019 | Kim † (Jinwoong Kim and David Vanderbilt, Rutgers University) | (P) | |
| 2019 | Kim † (Chang-Eun Kim, Keith G. Ray, and Vincenzo Lordi, Lawrence Livermore National Laboratory) | (P) | |
| 2017 | Kim †, Heung-Sik (Rutgers University P14) (Heung-Sik Kim, David Vanderbilt, Kristjan Haule) | (P) | |
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| 2004 | Kirtman, Bernard (U.C. Santa Barbara) | Calculation of Nonlinear Optical Properties of Conjugated Molecules and Polymers (T) | |
| 2013 | Kishida, Takayoshi (Oak Ridge National Laboratory) | (T) | |
| 1998 | Kleinman, Leonard (U Texas) | Spin Wave and Spiral Density Wave Calculations in Real Crystals (T) | |
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| 2016 | Knudson, Marcus (Sandia National Laboratories) | (T) | |
| 1997 | Koch, Erik (University of Illinois) | (P) | |
| 1998 | Koch, Erik (Max Planck Inst) | Correlation Effects in the Alkali-Doped Fullerides (T) | |
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| 2012 | Kolb, B. (Wake Forest University) | (P) | |
| 2013 | Kolb, Brian (Massachusetts Institute of Technology) | (T) | |
| 2013 | Kolb, Brian (Massachusetts Institute of Technology) | (T) | |
| 2015 | Kolesov, Grigory (Harvard U) | (T) | |
| 2006 | Kolliias, Alexander (Purdue Universtiy) | (P) | |
| 2007 | Kolorenc, Jindrich (NC State U) | Diffusion Monte Carlo study of phase stability of crystalline FeO (T) | |
| 2008 | Kolorenc, Jindrich (North Carolina State University) | (P) | |
| 2010 | Kolpak, Alexie (Yale University) | (P) | |
| 2015 | Kolpak, Alexie (MIT ) | (T) | |
| 2024 | Kononov, Alina (Sandia National Laboratories) | Hydrodynamic simulations for fusion experiments | |
| 2023 | Kononov, Alina (Sandia National Laboratories) | ||
| 2019 | Kononov † (Alina Kononov and Andre Schleife, University of Illinois at Urbana-Champaign) | (P) | |
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| 2023 | Kozinsky, Boris | Machine learning models of many-body atomic and electronic interactions | |
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| 1990 | Kotliar, Gabriel (Rutgers) | Quantum Monte Carlo algorithm for Fermion systems (T) | |
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| 2000 | Kronik, Leeor (University of Minnesota) | Electronic and Structural Properties of Sodium Clusters: A Pseudopotential Based Density Functional Approach (T) | |
| 2017 | Kronik, Leeor (Weizmann Institute of Science) | (T) | |
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| 2023 | Kumari, Priyanka (Indian Institute of Technology Jodhpur) | ||
| 2008 | Kunes, Jan (University of Augsburg) | (T) | |
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| 2009 | Lany, Stephan (National Renewable Energy Laboratory) | Electronic correlation impedes ferromagnetism via cation vacancies in Zn-chalcogenides (P) | |
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| 2024 | Larson, Daniel T. (Harvard University) | Twisted Bilayer Graphene Electronic Structure Revisited (P) | |
| 2023 | Larsson, Henrik | Tensor network states for computing vibrational and electronic states | |
| 2008 | Lau, Kah (George Washington University) | (P) | |
| 2003 | Lazzeri, Michele | First Principles Calculation of Vibrational Raman Spectra in Large Systems: Signature of Small Rings in Crystalline SiO2 (T) | |
| 2006 | Lazzeri, Michele (Universite' Pierre et Marie Curie) | Electron transport and hot phonons in carbon nanotubes (T) | |
| 2023 | Leano, Remi (UC Merced) | ||
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| 2013 | Lee, Chan-Woo (University of Pennsylvania) | (T) | |
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| 2022 | Lee, Joonho (Columbia University and Google Quantum AI) | (T) | |
| 2012 | Lee, J. (Cornell University) | (P) | |
| 2010 | Lee, Jeehye (Cornell University) | (P) | |
| 2010 | Lee, Kyuho (Rutgers University) | (P) | |
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| 2019 | Lee † (Jangwon Lee, Seol Lee, Insu Jo, Sungki Jhon, and Kee Hag Lee, Department of BioNano Chemistry, Wonkwang University) | (P) | |
| 2019 | Lee † (Kee Hag Lee, Hyungsoo Hwang (Wonkwang University); Hyun-Joo Koo (KyungHee University); Changhoon Lee, Myung-Hwan Whangbo (North Carolina State University)) | (P) | |
| 2019 | Lee † (Yeonghun Lee, Massimo V. Fischetti, and Kyeongjae Cho, MSE, UT Dallas) | (P) | |
| 2019 | Lee † (Cheng-Wei Lee, AndrÈ Schleife, University of illinois, Urbana-Champaign) | (P) | |
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| 2013 | Lentz, Levi | (T) | |
| 2012 | Lepley, N. (Wake Forest University) | (P) | |
| 2024 | Letchworth-Weaver, Kendra (James Madison University) | Characterizing interfaces in materials using first principles and machine learning | |
| 2013 | Letchworth Weaver, Kendra (Cornell University) | (T) | |
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| 2022 | Lehtola, Susi (Molecular Science Software Institute) | (T) | |
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| 2007 | Li, Je-Luen (Academia Sinica) | Ab initio investigation of hydrophobic interactions (T) | |
| 2012 | Li, Q. (Wake Forest University) | (P) | |
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| 2006 | Li, Shen (Rutgers University) | (P) | |
| 2009 | Li, Tianshu (Department of Chemistry, University of California, Davis) | Nucleation and precipitation processes in Silicon based materials from atomistic simulations (P) | |
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| 2015 | Li, Xiaosong (University of Washington, Seattle) | (T) | |
| 2009 | 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 (P) | |
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| 2022 | Liou, Kai-Hsin (UT-Austin) | (T) | |
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| 1995 | Liu, Amy (Georgetown University) | The electron-phonon interaction: a linear-response approach (T) | |
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| 2012 | Liu, S. (University of Pennsylvania) | (P) | |
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| 2012 | Longo-Pazos, R. (The University of Texas at Dallas) | (P) | |
| 2024 | Lopez, Daisy (University of Texas at El Paso) | Study of Sodium Containing Layered Oxides for Battery Applications: Defect Control to Enhance Ionic Conductivity (P) | |
| 2023 | Lopez, Daisy (University of Texas at El Paso) | ||
| 2022 | Lopez-Morales, Gabriel I (City University of New York) | (P) | |
| 2012 | Lopez, M. (Wake Forest University) | (P) | |
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| 2013 | Louie, Steven (University of California at Berkeley) | (T) | |
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| 2012 | Lu, D. (Brookhaven National Laboratory) | (P) | |
| 2008 | Lu, Deyu (University of California, Davis) | (T) | |
| 2009 | Lu, Deyu (University of California, Davis) | Evaluating van der Waals energies from dielectric response functions (T) | |
| 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) | (P) | |
| 2016 | Lu, Deyu (Brookhaven National Laboratory) | (T) | |
| 1992 | Lu, J.-P (UIUC) | Orientational Disorder, Electronic States and Transport Properties in A_3C60 (T) | |
| 2004 | Lu, W | Carbon Nanotube-Metal Cluster Composites: A new Road to Chemical Sensors? (P) | |
| 2010 | Lu, W (North Carolina State University) | (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) | |
| 2015 | Lu, Wenchang (NCSU) | (T) | |
| 2006 | Lukashev, Pavel (Case Western Reserve University) | (P) | |
| 2004 | Lundqvist, B.I | Van der Waals Forces in Density Functional Theory (P) | |
| 2007 | Lundqvist, Bemgt (Chalmers U) | Towards a Density Functional for Sparse Matter (T) | |
| 2019 | Luo, Ye (Computational Science Division, Argonne National Laboratory) | (T) | |
| 2022 | Luo, Chenxing (Columbia University) | (P) | |
| 2017 | Luo †, Ye (Argonne National Laboratory) (Ye Luo, Amrita Mathuriya, Jeongnim Kim) | (P) | |
| 2013 | Ma, Fengjie (College of William and Mary) | (P) | |
| 2015 | Ma, Fengjie (College of William & Mary) | (T) | |
| 2024 | Ma, Jiaji (Bruce) (Yale University) | Lithium Doping Effects on Electron-Phonon Properties of Bi2Sr2CaCu2O8 (P) | |
| 2004 | Ma, Z | First-Principles Study of NaAlH4 and Na3AlH6 Complex Hydrides (P) | |
| 2019 | Ma † (He Ma (University of Chicago), Marco Govoni (Argonne National Lab), Ngoc Linh Nguyen (University of Chicago), Francois Gygi (UC Davis) and Giulia Galli (University of Chicago, Argonne National Lab)) | (P) | |
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| 2018 | MacDonald, Allen (UT Austin) | Electronic Structure Theory for Electron-Electron Interaction Physics in Semimetals and Semiconductors (T) | |
| 2019 | Madhavan, Vidya (Physics, University of Illinois) | Interaction effects and band structure information from quasiparticle interference and Landau level spectroscopy (T) | |
| 2022 | Magero, Denis (Alupe University College) | (P) | |
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| 1996 | Maiti, Amitesh (Oak Ridge Natl. Lab) | Theory of Carbon Nanotube Growth and Bending (T) | |
| 2024 | Maitra, Neepa (Rutgers University at Newark) | Electron-Nuclear Correlation via the Exact Factorization Approach | |
| 2004 | Maitra, N.T | Electron-Ion Scattering from Time-Dependent Density Functional Theory (P) | |
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| 2015 | Maitra, Neepa (Hunter College and the Graduate Center of the City University of New York) | (T) | |
| 2015 | Maitra, Neepa (Hunter College ) | (T) | |
| 2018 | Maitra, Neepa (Hunter) | New Approaches to Correlated Electron and Electron-Ion Dynamics (T) | |
| 2010 | Makri, Nancy (University of Illinois) | Urbana-Champaign (T) | |
| 2006 | Malashevich, Andrei (Rutgers University) | (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) | |
| 2010 | Manaa, M Riad (Lawrence Berkeley National Laboratory, Department of Energy) | (P) | |
| 2023 | Mandal, Subhasish (West Virginia University) | ||
| 2022 | Mandal, Subhasish (Rutgers University) | (P) | |
| 2019 | Mandal † (Subhasish Mandal, Kristjan Haule, Karin M. Rabe, and David Vanderbilt; Department of Physics and Astronomy, Rutgers University, Piscataway, USA) | (P) | |
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| 1997 | Marat, Valiev (U Conn) | Effective Action Formulation of Density-Functional Theory (T) | |
| 2022 | Marianetti, Chris (Columbia University) | (T) | |
| 2010 | Markovich, Thomas (University of Houston) | (P) | |
| 2023 | Marmolejo-Tejada, Juan (Montana State University) | ||
| 2010 | Marom, N (Weizmann Institute of Science) | (P) | |
| 2012 | Marom, N. (University of Texas at Austin) | Electronic Structure of Dye-Sensitized TiO2 Clusters from G0W0 (T) | |
| 2019 | Marom, Noa (MatSE, Carnegie Mellon University) | N/A (T) | |
| 2004 | Martin, R.M | QMC Calculation of a Realistic Double Quantum Dot Using a Stochastic Poisson Solver (P) | |
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| 1997 | Martin, Richard (UIUC) | Microscopic Functional Theory of Dielectrics (T) | |
| 2005 | Martin, Richard (University of Illinois-Urbana-Champaign) | Insulators, metals, and fractionalized states - Berry's phases and the Luttinger theorem : a unification of other people's work (T) | |
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| 2009 | Martin, Richard M. (Department of Physics, University of Illinois) | Quantum Monte Carlo study of molecular titanium dihydride (P) | |
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| 2023 | Martinetto, Vincent (University of California, Merced) | ||
| 2001 | Martinez, Todd J (UIUC) | Ab-Initio Quantum Molecular Dynamics (T) | |
| 2023 | Martinez-Gomez, Luis (Emory University) | ||
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| 1995 | Marx, Dominik (Max-Planck-Institut fuer Festkoerperforschung) | Path-Integral Car-Parrinello Molecular Dynamics (T) | |
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| 2004 | Marzari, N | A First-Principles Study of Ionic Conductivity in Superionic Solids (P) | |
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| 1998 | Marzari, Nicola (Rutgers University) | Adatom Diffusion on Al(100): Direct Exchange, Long Exchange, and Local Melting (P) | |
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| 2001 | Marzari, Nicola (Princeton University) | Extended-Space Car-Parrinello Molecular Dynamics (T) | |
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| 2023 | Masud, Md Mehdi (University of California, Merced) | ||
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| 2022 | Mekonnen, Yedilfana (Addis Ababa University) | (P) | |
| 2014 | Mele, Eugene (University of Pennsylvania) | (T) | |
| 2003 | Mele, Gene | Piezoelectric Effects in BN Tubes (T) | |
| 2018 | Mele, Gene (Penn) | Optically Controlled Orbitronics on the Triangular Lattice (T) | |
| 2003 | Mella, Massimo | Computing Accurate Forces in Quantum Monte Carlo Using Pulay's Corrections and Energy Minimisation (T) | |
| 2012 | Mendez Polanco, M. (University of Pennsylvania) | (P) | |
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| 2000 | Meyer, Mernd | Design of Novel Ferroelectric Materials via Compositional Inversion Symmetry Breaking (P) | |
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| 2022 | Mihm, Tina N (Chemistry, University of Iowa) | (P) | |
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| 2018 | Millis, Andy (Columbia) | New developments in DMFT. (T) | |
| 2023 | Milne, Cody (Arizona State University) | ||
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| 2023 | Modine, Normand (Sandia National Laboratories) | ||
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| 2022 | Morales, Miguel (CCQ-Flatiron Institute) | (T) | |
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| 2018 | Motta, Mario (Caltech) | Calculation of general ground-state properties and interatomic forces by the auxiliary-fields quantum Monte Carlo method (T) | |
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| 2022 | Mukherjee, Arpita (SRM Institute of Science and Technology) | (P) | |
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| 2023 | Myers, Christopher (UC Merced) | ||
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| 2022 | Ndengue, Steve (University of Rwanda) | (T) | |
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| 2014 | Neaton, Jeff (University of California, Berkeley) | (T) | |
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| 2016 | Negre, Christian (Los Alamos National Laboratory) | (T) | |
| 2023 | Neogi, Sanghamitra | Machine Learning Models to Assist Designing Atomic Environments in Semiconductor Heterostructures and Complex Alloys | |
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| 2018 | Neuscamann, Eric (Berkeley) | Exciting and Downsizing Wave Functions in Variational Monte Carlo (T) | |
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| 2023 | Niedzielski, Drake (Cornell University) | ||
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| 2005 | Niu, Qian (University of Texas) | (P) | |
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| 2008 | Niu, Qian (University of Texas) | (T) | |
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| 2022 | Nkala, Gugulethu C. (University of the Witwatersrand) | (P) | |
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| 2012 | Park, H. (Ohio State University) | (P) | |
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| 2012 | Park, K. (Virginia Tech) | (P) | |
| 2024 | Park, Noejung (Ulsan National Institute of Science and Technology) | Real-time Dynamics of Spin, Orbit, Charge via Time-dependent Density Functional Theory: Ab Initio Access to Geometric or Topological Natures of Solid States (P) | |
| 2006 | Parker, William (The Ohio State University) | (P) | |
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| 1996 | Pasquarello, Alfredo (IRRMA) | A First Principles Study of the Si-Si02 Interface: Relation Between Si 2p Core Level Shifts and Structure (T) | |
| 2023 | Passias, Vasilios (University of Illinois at Urbana-Champaign) | ||
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| 2017 | Perdew, John (Temple University) | (T) | |
| 2004 | Perdew, John P (Tulane University) | Meta-Generalized Gradient Approximation: Third Rung on the Ladder of Density Functional Approximations (T) | |
| 2017 | Perera †, Duwage C. (University of Maine, Orono) (Duwage C. Perera, Jayendran C. Rasaiaha) | (P) | |
| 2000 | Perpète, Eric | Large Vibrational Contributions to the Nonlinear Optical Properties of an Isolated Buckminsterfullerene Molecule (P) | |
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| 1998 | Petersilka, Martin (Universität Würzburg) | Time-Dependent Density Functional Theory Within and Beyond Linear Response (P) | |
| 2022 | Petras, Hayley (University of Iowa) | (P) | |
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| 2008 | Petruzielo, F (LASSP) | (P) | |
| 2012 | Petruzielo, F. (Cornell University) | (P) | |
| 2005 | Pettifor, David (Oxford University) | Analytic bond-order potentials for modeling the growth of semiconductor films (T) | |
| 2010 | Petzold, V (Technical University of Denmark) | Estimating the error of a DFT calculation (T) | |
| 1997 | Pfrommer, Bernd (U Cal Berkeley) | Ab Initio Calculation of NMR Chemical Shifts in Solids (T) | |
| 2013 | Pham, Anh (University of California Davis) | (T) | |
| 2010 | Phillips, Jim (Rutgers University) | Beyond Nostalgia: Electronic Structure Concepts for the 21st Century (T) | |
| 1998 | Phillips, Robert (Brown) | Electronic Structure Without All of the Atoms: Linking Finite Elements and Quantum Mechanics (T) | |
| 2018 | Pickard, Chris (Cambridge) | From random " sensible" structures to new materials (T) | |
| 2002 | Pickard, Chris J. (Cambridge University) | First principles theory of the EPR g-tensor in solids: defects in quartz (T) | |
| 2009 | Pickett, W. E. (Department of Physics, University of California, Davis) | Tight-binding modeling and low-energy behavior of the semi-Dirac point (P) | |
| 2004 | Pickett, W.E | Origin of Permanent Electric Dipoles in Homonuclear Nbn Clusters (P) | |
| 2009 | Pickett, Warren (University of California, Davis) | Microscopic theory of many- electron behavior (P) | |
| 2009 | Pickett, Warren (University of California, Davis) | Electronic Structure of unconventional superconducting transition metal nitrides (P) | |
| 2002 | Pickett, Warren E. (UC Davis) | Alkaline Earth Hexaborides: Whence the Ferromagnetism? (T) | |
| 2009 | Pickett, Warren E. (*Department of Physics, University of California, Davis) | Elemental superconductors: the case of yttrium and calcium under pressure (P) | |
| 2009 | Pickett, Warren E. (University of California, Davis) | Iron Pnictides: A New Member of High-Tc Superconductors (P) | |
| 2018 | Piecuch, Piotr | Toward Exact Quantum Chemistry: High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions (T) | |
| 2019 | Pierleoni, Carlo (Physical and Chemical Sciences, University of L’Aquila) | (T) | |
| 2022 | Ping, Yuan (University of California, Santa Cruz) | (P) | |
| 2009 | Ping, Yuan (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods (P) | |
| 2023 | Ping, Yuan | Spin relaxation, dephasing and diffusion in solids from ab-initio density-matrix dynamics | |
| 2024 | Pizzochero, Michele (Harvard University) | Half-semimetallicity in Graphene Nanoribbon/Hexagonal Boron Nitride Heterojunctions (P) | |
| 2004 | Plemmons, R | Optimization with Surrogates for Electronic-Structure Calculations (P) | |
| 2023 | Pokhrel, Nabaraj (University of California, Merced) | ||
| 2010 | Polanco, Miguel Angel Mendez (University of Pennsylvania) | (P) | |
| 2004 | Pollmann, J | Dynamics of Excited Electronic States (P) | |
| 2013 | Poole, Tom (Imperial College London) | (P) | |
| 2022 | Popoola, Adewumi (Federal University of Technology Akure) | (P) | |
| 2004 | Posvyanskii, V.S | Bound States of Tunneling Electrons in Molecular Wires (P) | |
| 2023 | Prasad, Babu Baijnath (National Taiwan University & Academia Sinica, Taipei, Taiwan) | ||
| 2004 | Prendergast, D | Optical Properties of Silicon Nanoparticles in the Presence of Water (P) | |
| 2015 | Prendergast, David (Lawrence Berkeley National Laboratory) | (T) | |
| 2019 | Pribram-Jones, Aurora (Chemistry and Chemical Biology, University of California, Merced) | (T) | |
| 2006 | Prneda, Miguel (University of California, Berkeley) | (P) | |
| 2008 | Prodan, Emil (Yeshiva University) | (T) | |
| 2009 | Prodan, Emil (Yeshiva University) | Tunneling transport in molecular devices with semiconducting leads (P) | |
| 2012 | Punya, A. (Case Western Reserve University) | (P) | |
| 2012 | Purwanto, W. (College of William and Mary) | (P) | |
| 2013 | Purwanto, Wirawan (College of William and Mary) | (P) | |
| 2004 | Puska, M.J | Multigrid Methods for Electronic Structure Calculations (P) | |
| 2000 | Puzder, Aaron | Monte Carlo Study of the Exchange-Correlation Energy Density in Atomic Silicon (P) | |
| 1998 | Pykhtin and Lewis, Michael V. and Steven P (University of Pennsylvania) | Collective Motion and Structural Order in Adsorbate Vibrational Dynamics (P) | |
| 2013 | Qazilbash, Mumtaz (College of William and Mary) | Infrared Spectroscopy and Nanoscale Imaging of the Metal-Insulator Phase Transition in Vanadium Dioxide (T) | |
| 2010 | Qi, Tingting (University of Pennsylvania) | (P) | |
| 2011 | Qian, Xiaofeng | Exploring quantum transport and chemical bonding using ab initio quasiatomic orbitals (T) | |
| 2015 | Qiu, Diana (UC Berkeley) | (T) | |
| 2022 | Qu, Jianzhou (Columbia University) | (P) | |
| 2012 | Quan, Y. (University of California Davis) | (P) | |
| 2013 | Quan, Yundi (University of California Davis) | (P) | |
| 1997 | Quandt, Alexander (University of Tuebingen) | (P) | |
| 2000 | Röthlisberger, Ursula | Overcoming the Time Scale Problem in Ab Initio Molecular Dynamics Simulations (T) | |
| 1997 | Rabe, Karin (Yale) | Ferroelectric Phase Transitions from First Principles (T) | |
| 1998 | Rabe, Karin (Yale University) | First-Principles Effective Hamiltonians for Ferroelectricity and Piezoelectricity (P) | |
| 1996 | Rabe, Karin M (Yale) | Anomalous Effective Charges and Far IR Optical Absorption of Intermetallic Semiconductors from First Principles (T) | |
| 2019 | Rabe, Karin M. (Physics and Astronomy, Rutgers, The State University of New Jersey) | Competing phases and functional properties from first principles (T) | |
| 1998 | Rabii, Sohrab University of Pennsylvania (Momentum Density in KxC60) | (P) | |
| 2022 | Rahman, Talat (University of Central Florida) | (T) | |
| 2024 | Rajpurohit, Sangeeta (Lawrence Berkeley National Laboratory) | Probing Non-equilibrium Dynamics in Correlated Materials with First-principles-based Time-dependent Microscopic Models (P) | |
| 1998 | Ramer, Nicholas (U Penn) | Designed Nonlocal Pseudopotentials with Enhanced Transferability (T) | |
| 2019 | Ramkumar † (Sriram P Ramkumar and Elizabeth A Nowadnick, Department of Physics, New Jersey Institute of Technology, University Heights, Newark, New Jersey 07102 (USA)) | (P) | |
| 2006 | Ramprasad, Rampi (University of Connecticut) | The local dielectric permittivity in multi-component systems: Theory and Applications (T) | |
| 2010 | Ranjan, Vivek (North Carolina State University) | High Energy Density Storage in Ferroelectric Polymers (T) | |
| 1996 | Rapcewicz, Krzysztof (North Carolina State U) | A Consistent Methodology for Calculating Surface and Interface Energies (T) | |
| 1997 | Rapisarda, Francesco (Johannes Kepler U) | Diffusion Monte Carlo Study of the Phase Diagram of Coupled Electron-Electron and Electron-Hole Layers (T) | |
| 2012 | Rappe, A. (University of Pennsylvania) | Dirac Semimetal in Three Dimensions (T) | |
| 1993 | Rappe, Andrew (Berkeley) | The Excitation Spectrum of the Fractional Quantum Hall Fluid (T) | |
| 2001 | Rappe, Andrew (UPenn) | Efficient Algorithms and Compact Wavefunctions for VQMC (T) | |
| 2013 | Rappe, Andy (University of Pennsylvania) | (T) | |
| 1997 | Rasamny, Marwan (University of Connecticut) | Interatomic Potentials via The Effective Action Formalism (P) | |
| 2012 | Rawal, T. (University of Central Florida) | (P) | |
| 2017 | Rawal †, Takat B. (University of Central Florida) (Takat B. Rawal, Duy Le, and Talat S. Rahman) | (P) | |
| 1997 | Ray, John (Clemson University) | (P) | |
| 2013 | Rebola, Alejandro (University of Illinois at Chicago) | (T) | |
| 2008 | Reboredo, Fernando (Oak Ridge National Laboratory) | (T) | |
| 2024 | Reeves, Cian Charles (University of California Santa Barbara) | The Real-time Dyson Expansion: Efficient Inclusion of Dynamical Correlations in Non-equilibrium Spectral Properties (P) | |
| 2015 | Reeves, Kyle (UNC Chapel Hill) | (T) | |
| 2004 | Refson, K | Implementation of a Density Functional Perturbation Theory Algorithm within a Plane Wave Ab Initio Code (P) | |
| 2007 | Rehr, J.J (U. Washington) | Theory and Interpretation of Deep-core X-ray and Electron Energy Loss Spectra (T) | |
| 1989 | Rehr, John | LDA for quasiparticles (T) | |
| 1997 | Rehr, John (U Washington) | Real-Space Multiple Scattering Calculations of X-Ray Absorption Spectra (T) | |
| 2018 | Reichman, David (Columbia) | Accelerating Auxiliary Field Quantum Monte Carlo (T) | |
| 2024 | Reining, Lucia (Laboratoire des Solides Irradiés, CNRS, Ecole Polytechnique, France, and European Theoretical Spectroscopy Facility) | Effective interactions in many-body perturbation theory | |
| 2008 | Reining, Lucia (CNRS-Ecole Polytechnique) | (T) | |
| 2011 | Reining, Lucia (Ecole Polytechnique) | Satellite structure in electronic spectra (T) | |
| 2015 | Reining, Lucia (École Polytechnique) | (T) | |
| 2015 | Reining, Lucia (Ecole Polytechnique) | (T) | |
| 2000 | Remediakis, Ioannis | Ab Initio Structure and Electronic Proprties of Si(100) Using ACRES (P) | |
| 2017 | Remsing †, Richard C. (Temple University) (Richard C. Remsing, Michael L. Klein, and Jianwei Sun) | (P) | |
| 2023 | Ren, Shang (Rutgers University) | ||
| 2024 | Ren, Shang (Rutgers University) | Exploring Phonon-magnon Band Structures for CrI3: Fundamental Calculations, Topological Properties, and Thermal Hall Effect Implications (P) | |
| 2004 | Resta, R | Longitudal Polarizability of Long Polymeric Chains: Quasi-One-Dimensional Electrostatics as the Origin of Slow Convergence (P) | |
| 2012 | Resta, R. (University of Trieste, Italy) | Topological Order in Electronic Wavefunctions (T) | |
| 1993 | Resta, Rafaelle (SISSA Trieste) | Macroscopic electric polarization in density-functional theory: the Berry's phase approach (T) | |
| 1989 | Resta, Raffaele | Algorithms for Linear Response Functions (T) | |
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| 1989 | Reynolds, Peter | Core Damping (T) | |
| 2023 | Rhone, Trevor David | Artificial intelligence guided materials discovery of two-dimensional magnets | |
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| 1998 | Richardson, Steven L (Howard University) | First-Principles Tight-Binding Calculation of the Structural and Electronic Properties of Zinc (P) | |
| 2000 | Richie, David | Self-Adaptive Wavelet-Based Electronic Structure Calculations (P) | |
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| 2009 | Rios, P. Lopez (University of Cambridge) | High-temperature high-pressure properties of silica from quantum Monte Carlo (P) | |
| 2024 | Rivano, Norma (Harvard University) | Unveiling the Evolution of Charge Density Wave Order in Twisted Bilayers of NbSe2: A Machine-Learning Approach (P) | |
| 2009 | Rocca, Dario (Department of Chemistry, University of California, Davis) | Optical properties of nanostructures from novel density matrix based methods (P) | |
| 2009 | 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 (P) | |
| 2011 | Rocca, Dario (UC Davis) | Solution of the Bethe-Salpeter equation without empty electronic states (T) | |
| 2019 | Rodrigues † (Joao N. B. Rodrigues and L. K. Wagner, Department of Physics, University of Illinois at Urbana-Champaign) | (P) | |
| 2013 | Rodriguez-Vega, Martin (College of William and Mary) | (P) | |
| 2001 | Rogers, Christopher (UPenn) | A Geometric Formulation of Quantum Stress Fields in Density Functional Theory (T) | |
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| 1998 | Rohlfing, Michael (U Cal Berkeley) | The Role of Electron-Hole Interaction in Ab Iizitio Calculations of Optical Absorption Spectra (T) | |
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| 2004 | Rojas, M | Optimization with Surrogates for Electronic-Structure Calculations (P) | |
| 2000 | Roland, Christopher (North Carolina State University) | Theoretical Investigations of Quantum Transport through Carbon-Nanotube Devices (T) | |
| 2004 | Romero, N.A | C28-Derived Molecular Solids: Structure, Electron-Phonon Interaction and Doping (P) | |
| 2013 | Rong, Xi (Massachusetts Institute of Technology) | (T) | |
| 2013 | Rosenberg, Peter (College of William and Mary) | (T) | |
| 2013 | Rossi, Enrico (College of William and Mary) | (T) | |
| 2005 | Roundy, David (Cornell University) | Internal friction and the silicon divacancy (T) | |
| 2010 | Roy, Anindya (Rutgers University) | (P) | |
| 2023 | Ruan, Jiawei (UC Berkeley) | ||
| 2024 | Ruan, Jiawei (University of California, Berkeley) | Nonlinear optical responses in low-dimensional materials | |
| 2012 | Ruan, W. (Georgia Institute of Technology) | (P) | |
| 2017 | Rubio, Angel (Max Planck Institute for the Structure and Dynamics of Matter; Universidad del Paíls Vasco, San Sebastián, Spain) | (T) | |
| 2004 | Rudin, S | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum (P) | |
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| 2013 | Rudin, Sven P. (Los Alamos National Lab) | (T) | |
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| 2019 | Sacksteder † (Vincent Sacksteder (Wittenberg University)) | (P) | |
| 1998 | Sadd, Michael (Cornell University) | A Weighted Density Approximation for Chemistry (P) | |
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| 1992 | Saito, S (NEC Res. Labs, Japan) | Density-density response function and one- electron Green's function in metal clusters (T) | |
| 2002 | Saito, Susumu (Tokyo Institute of Technology) | Superconductivity Revisited: FET vs. Chemical Doping into Fullerite (T) | |
| 2019 | Sakai, Yuki (Inst. for Computational Engineering and Sci, University of Texas) | (T) | |
| 2013 | Salam, Akbar (Wake Forest University) | (P) | |
| 2012 | Saldana-Greco, D. (University of Pennsylvania) | (P) | |
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| 2024 | Samuels, Sol (University of New Mexico) | Molecules as Neural Networks (P) | |
| 2019 | San † (Saro San and Wai-Yim Ching, Department of Physics and Astronomy/Univeristy of Missouri-Kansas City) | (P) | |
| 2000 | Sanchez-Portal, Daniel | Ab Initio Calculations of the Electronic Structure of Ca14MnBi11and Ba14MnBi11 (P) | |
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| 1997 | Satpathy, Sashi (University of Missouri) | (P) | |
| 2013 | Satta, Alessandra (CNR-IOM Cagliari) | (P) | |
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| 1998 | Savin, Andreas (CNRS & U Pierre et Marie Curie) | CI and DF: Multi-Determinant Wave Functions and Short-Range Density Functionals (T) | |
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| 2004 | Savrasov, Sergej Y (New Jersey Institute of Technology) | Electronic Structure Calculations with Dynamical Mean Field Theory (T) | |
| 2009 | Savrasov, Sergey (University of California, Davis) | First-principle simulation of Cerium compounds (P) | |
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| 1993 | Scalettar, Richard (U.C. Davis) | Using a Novel Analytic Continuation Technique to Determine the Charge Transfer Gap of the Three Band Hubbard Model (T) | |
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| 2024 | Schankler, Aaron M. (University of Pennsylvania) | Towards More Complete Ab Initio Calculations of the Bulk Photovoltaic Effect (P) | |
| 2004 | Schlegel, H.B | Time-Dependent Density Functional Theory for Studying the Energies and Lifetimes of Excited Adsorbate States on Metal Surfaces (P) | |
| 2018 | Schleife, Andre (UIUC) | First-principles description of dielectric screening and excitonic effects in semiconductors (T) | |
| 1992 | Schluter, M (AT&T Bell) | Superconductivity in C60 (T) | |
| 1990 | Schmidt, Kevin (Arizona State) | Correlated Wavefunction for the atoms He through Ne (T) | |
| 2001 | Schmidt, W. Gero (Uni. Jena) | Realistic Calculations of Surface Optical Properties: The Influence of Defects ,Self-energy and Excitonic Effects (T) | |
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| 2019 | Schurkus † (Henry F. Schurkus, Garnet K.-L. Chan (Caltech)) | (P) | |
| 2012 | Schwarz, K. (Cornell University) | (P) | |
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| 1998 | Seidl, Michael (Tulane University) | Strictly Correlated Electrons and the Correlation Energy in Real Systems (P) | |
| 2023 | Seleznev, Daniel (Rutgers University) | ||
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| 2014 | Selloni, Annabella (Princeton University) | (T) | |
| 2023 | Seshappan, Arabi (UC Merced) | ||
| 1997 | Sevilla, Elena (University of Connecticut) | Total Energies of Zirconia (P) | |
| 2019 | Shaffer † (Nathaniel R Shaffer and Charles E Starrett, Los Alamos National Laboratory) | (P) | |
| 2012 | Shah, S. (University of Central Florida) | (P) | |
| 1998 | Shah, Vaishali (Arnes Laboratory) | Ab initio Density Based Molecular Dynamics Study of Small Clusters (P) | |
| 2023 | Shaikh, Monirul (University of Nebraska at Kearney) | ||
| 2019 | Shapera † (Ethan P. Shapera (1), Andre Schleife(2). (1) Department of Physics, University of Illinois at Urbana-Champaign. (2) Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign) | (P) | |
| 2010 | Sharifzadeh, Sahar (Lawrence Berkeley National Laboratory, Department of Energy) | (P) | |
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| 2009 | Shaughnessy, M. (Department of Physics, University of California, Davis) | Origin of large moments in MnxSi1-x at small x (P) | |
| 2022 | Shepherd, James J. (University of Iowa) | (P) | |
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| 2012 | Sheppard, D. (Los Alamos National Laboratory) | A Generalized Solid-State Nudged Elastic Band Method (T) | |
| 2022 | Sherbert, Kyle (University of North Texas) | (T) | |
| 2013 | SHI, HAO (The College of William and Mary) | (P) | |
| 2015 | Shi, Hao (The College of William and Mary) | (T) | |
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| 2012 | Shih, B. (State University of New York at Buffalo) | (P) | |
| 2010 | Shih, Bi-Ching (University at Buffalo) | (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) | (P) | |
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| 2018 | Shiozaki, Toru (Northwestern) | CASPT2 nonadiabatic photochemical dynamics (T) | |
| 1989 | Shirley, Eric | Extended Norm-Conserving Pseudopotentials (T) | |
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| 1997 | Shirley, Eric (NIST) | Modeling Core-Hole Effects in X-Ray Absorption and Resonance Fluorescence (T) | |
| 1998 | Shirley, Eric (National Institute of Standards and Technology) | Optimal Basis Sets for Brillouin-Zone Sampling (P) | |
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| 2019 | Shulenburger, Luke (Sandia National Laboratories) | (T) | |
| 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) | |
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| 2005 | Shumway, John (Arizona State University) | (P) | |
| 1992 | Silvestrelli, P (SISSA) | Auxiliary field QMC for continuous systems (T) | |
| 2012 | Singh, A. (Cornell University) | (P) | |
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| 1992 | Singh, D | Attaining Car-Parrinello Scaling in Mixed Basis and LAPW Electronic Structure Methods (T) | |
| 1998 | Singh, David (Naval Research Lab) | The Weighted Density Approximation: Theory, Algorithms, and Applications (T) | |
| 2001 | Singh, David | Lattice Distortions and Local Structure in Piezoelectric Pb(ZrTi)O3 Alloys (T) | |
| 2009 | Singh, R. R. P. (Department of Physics, University of California, Davis) | Tight-binding modeling and low-energy behavior of the semi-Dirac point (P) | |
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| 2016 | Sivan-Abramson, Refaely (Lawrence Berkeley Laboratory) | (T) | |
| 1990 | Smargiassi, Enrico (Oxford) | Calculations of free-energies (T) | |
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| 2000 | Soininen, Aleksi | Core Hole - Electron Interaction In Inelastic X-Ray Scattering (P) | |
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| 1989 | Soler, Jose | Calculation of Forces in LAPW (T) | |
| 2019 | Solomonik † (Edgar Solomonik, University of Illinois at Urbana-Champaign) | (P) | |
| 2012 | Soluyanov, A. (Rutgers University) | First-Principles Calculation of Topological Invariants (T) | |
| 2010 | Soluyanov, Alexey (Rutgers University) | (P) | |
| 2017 | Sondhi, Shivaji (Princeton University) | (T) | |
| 2008 | Sorella, Sandro (SISSA) | (T) | |
| 2009 | Sorella, Sandro (SISSA, Trieste, Italy) | The nature and strength of inter-layer bonding in graphite (P) | |
| 2011 | Sorella, Sandro (SISSA, Trieste, IT) | Efficient calculation of forces by quantum Monte Carlo (T) | |
| 2013 | Sorella, Sandro (International School for Advanced Studies , Italy) | (T) | |
| 2013 | Sorella, Sandro (SISSA) | (T) | |
| 2009 | Souvatzis, A. (Theoretical Division, Los Alamos National Laboratory) | Strong Anharmonicity Drives the W(001) Surface Phase Transition (P) | |
| 1998 | Souza, Ivo (University of Illinois at Urbana-Champaign) | Polarization Effects and Strong Infra- Red Absorption in Compressed Molecular Hydrogen (P) | |
| 2000 | Souza, Ivo | Maximally-localized Wannier Functions in Compressed Molecular Hydrogen (P) | |
| 2000 | Souza, Ivo (University of Illinois at Urbana-Champaign) | Polarization and Localization in Insulators: Generating Function Approach (T) | |
| 2002 | Souza, Ivo (Rutgers University) | First-Principles Approach to Insulators in Finite Electric Fields (T) | |
| 2006 | Souza, Ivo (UC Berkeley) | Wannier interpolation for calculation of anomalous Hall conductivity in ferromagnets (T) | |
| 2004 | Spaldin, N.A | First-Principles Prediction of Magnetoelectric Switching in BiFeO3 (P) | |
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| 2004 | Spataru, Catalin (U.C. Berkeley) | Non-equilibrium Quasiparticle Spectrum of Highly Irradiated Semiconductors (T) | |
| 2009 | Spataru, Catalin (Sandia National Laboratory) | Developments in GW and nonequilibrium transport theory (T) | |
| 1997 | Sprik, Michiel (IBM Zurich) | Ab Initio Molecular Dynamics Simulation of Chemical Reactions (T) | |
| 2019 | Srinivasan † (Srilok Srinivasan, Mathew Cherukara, Subramanian Sankaranarayanan, Pierre Darancet; Center for Nanoscale Materials, Argonne National Laboratory, IL) | (P) | |
| 2013 | Srnec, Matthew (Duquesne University) | (T) | |
| 2000 | Städele, Martin (University of Illinois at Urbana-Champaign) | Density-Functional Calculations with Exact Exchange (T) | |
| 2017 | Staroverov, Viktor (University of Western Ontario) | (T) | |
| 2019 | Starrett † (Charles Starrett, Los Alamos National Laboratory) | (P) | |
| 2016 | Staunton, Julie (Warwick) | (T) | |
| 2000 | Staunton, Julie B (University of Warwick) | Spin Fluctuations in Nearly Magnetic Metals from ab-initio Dynamical Spin Susceptibility Calculations (T) | |
| 1990 | Stechal, Ellen (Sandia) | X-ra absorption in one-band Hubbard model for cuprates (T) | |
| 1993 | Stechel, Ellen (Sandia) | N-Scaling Algorithm for Density Functional Calculations of Metals and Insulators (T) | |
| 1995 | Steiner, Matthew (The Ohio State University) | Some advances in CI calculations: Partitioning and State-Selection (T) | |
| 2022 | Stengel, Max (Institut de Ciència de Materials de Barcelona) | (T) | |
| 2006 | Stengel, Massimiliano (University of California-Santa Barbara) | Origin of the dielectric dead layer in nanoscale capacitors (T) | |
| 2009 | Stengel, Massimiliano (University of California, Santa Barbara) | Electric displacement as the fundamental variable in electronic- structure calculations (T) | |
| 1997 | Stephan, Uwe (Ohio University) | (P) | |
| 1998 | Stephan, Uwe (UIUC) | Variational vs Projection Techniques -How Efficient and How Accurate Are Linear-Scaling Schemes? (T) | |
| 1997 | Stiles, Mark (National Institute of Standards and Technology) | Conjugate Gradient Energy Minimization for Metallic Systems (P) | |
| 2019 | Stoneburner † (Samuel J. Stoneburner, Donald G. Truhlar, and Laura Gagliardi, Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431, USA.) | (P) | |
| 1999 | Strechel, Ellen (Ford Motor Co) | Real-Space (or Gaussian-based), Wannier-like Non-orthogonal Orbitals in Linearscaling, Density-functional Calculations (T) | |
| 2008 | Subedi, Alaska (University of Tennesee) | (P) | |
| 2010 | Subotnik, Joe (University of Pennsylvania) | The initial and final states of electron and energy transfer processes. (T) | |
| 1990 | Sullivan, Dan (N. Carolina) | Real-Space iterative electronic structure calculations: multigrid- based approach (T) | |
| 2004 | Sumanasekera, G | A First-Principles Calculation of Potassium-Covered Carbon Nanotubes and Other Related Structures (P) | |
| 2022 | Sun, Yang (Iowa State University) | (T) | |
| 2013 | Sun, Qiming (Chemistry department, Princeton university) | (T) | |
| 2012 | Sundararaman, R. (Cornell University) | (P) | |
| 2013 | Sundararaman, Ravishankar (Cornell University) | (T) | |
| 2013 | Sundararaman, Ravishankar (Cornell University) | (T) | |
| 1993 | Surh, Michael (Lawrence Livermore) | Phase Transitions in Solid Molecular Hydrogen (T) | |
| 1990 | Svane, Axel | Self-interaction correction calculations of transition metal oxides (T) | |
| 2022 | Svendsen, Mark Kamper (Technical University of Denmark) | (P) | |
| 2004 | Swalina, C | Application of the Nuclear-Electronic Orbital (NEO) Method to Proton Transfer Reactions: Electron-Proton Correlation Effects (P) | |
| 2013 | Swartz, Charles (Temple University) | (P) | |
| 1998 | Tackett, Alan (Wake Forest University) | Real Space Implementation of the Projector Augmented Wave Method (P) | |
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| 2013 | Taherinejad, Maryam (Rutgers University) | (T) | |
| 2013 | Takenaka, Hiroyuki (University of Pennsylvania) | (T) | |
| 1992 | Takeuchi, N (SISSA) | Large reconstructions and disordering of Ge (111) (T) | |
| 2004 | Takeuchi, N | Reaction of Alkynes with H-Si(111): A Density Functional Theory Study (P) | |
| 2023 | Tamblyn, Isaac | A powerful yet inadequate tool - ML for electronic structure | |
| 2017 | Tamijani †, Ali (Wake Forest University) (Ali Abbaspour Tamijani and Elham Ebrahimiaqda) | (P) | |
| 2022 | Tang, Fujie (Temple University) | (P) | |
| 2008 | Tang, Hui (Yale University) | (P) | |
| 2010 | Tang, Hui (Yale University) | (P) | |
| 2004 | Tang, P | Comparison of the Electronic Structures of Three Phases of FePO4 (Olivine, Quartz, and CrVO4) (P) | |
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| 2014 | Tao, Jianmin (University of Pennsylvania) | (T) | |
| 1989 | Tarnow, Eugen | Total Energy minimizations (T) | |
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| 2019 | Teh † (Hung-Hsuan Teh and Joseph Subotnik (University of Pennsylvania)) | (P) | |
| 2024 | Teng, Yujia (Rutgers University) | Altermagnetism from First Principles (P) | |
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| 1999 | Terelli, Tommaso (UIUC) | New Insights from Quantum Monte Carlo Jahn-Teller vs. Peierls Effect in Carbon Rings and Stability of High Energy Storage Nitrogen Molecules (T) | |
| 2013 | Theisen, Rebekah (Arizona State University) | (T) | |
| 2005 | Thompson, Scott (University of Georgia) | (P) | |
| 2005 | Thonhauser, Timo (Rutgers University) | Orbital Magnetization in Periodic Systems (T) | |
| 2006 | Thonhauser, Timo (Rutgers University) | (P) | |
| 2013 | Thornton, Scott (University of Tennessee) | (T) | |
| 2004 | Thygesen, K.S | Partly Occupied Wannier Functions (P) | |
| 2003 | Tiago, Murilo | Effects of Semicore States on the Quasiparticle Energy Band Structure of Si, Ge, and GaAs (T) | |
| 2006 | Tiago, Murilo L (The University of Texas at Austin) | Optical and electronic excitations in nanosystems from first-principles Green's function methods (T) | |
| 2004 | Tilocca, A | First-Principles String Molecular Dynamics for Finding Chemical Reaction Pathways (P) | |
| 2004 | Tilocca, A | Multilayer Water on Anatase (101) Surface: Adsorption Modes and Reactivity (P) | |
| 2010 | Tipton, Will (Cornell University) | (P) | |
| 2017 | Tkatchenko, Alexandre (Fritz Haber Institute) | (T) | |
| 2016 | Toher, Cormac (Duke) | (T) | |
| 2022 | Tokar, Kamil (Trnava Slovak University of Technology in Bratislava) | (P) | |
| 2019 | Tom † (Rithwik Tom [Department of Physics, Carnegie Mellon University (CMU)]; Imanuel Bier [Material Science and Engineering (MSE), CMU]; Timothy Rose [MSE, CMU]; Noa Marom [MSE, CMU]) | (P) | |
| 2013 | Topsakal, Mehmet (University of Minnesota) | (T) | |
| 2012 | Torrent, M. (CEA, France) | Dense Hydrogen by First-Principles Path-Integral Molecular Dynamics: Structure of Phase II, Melting Curve, and Beyond (T) | |
| 2004 | Torsti, T | Multigrid Methods for Electronic Structure Calculations (P) | |
| 2006 | Toulouse, Julien (Cornell University) | Multi-configurational density functional theory by decomposition of the electron-electron interaction into long-range and short-range contributions (T) | |
| 2009 | Toulouse, Julien (Université Pierre et Marie Curie, France) | Quantum Monte Carlo calculations of benzene dimers (P) | |
| 2016 | Toulouse, Julien (Université Pierre et Marie Curie) | (T) | |
| 2009 | Towler, M. (University of Cambridge) | High-temperature high-pressure properties of silica from quantum Monte Carlo (P) | |
| 2002 | Trave, Andrea (Princeton University) | Atomistic mechanisms of the pressure-induced collapse of quartz from first-principle simulations (T) | |
| 2015 | Trickey, Sam (University of Florida) | (T) | |
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| 2004 | Trinkle, D.R | The Lattice Green Function for Phonons: Decoupling Short and Long Range Contributions (P) | |
| 2004 | Trinkle, D.R | Ab-Initio Based Classical Potential for Molybdenum Describes Motion of Screw and Edge Dislocations in BCC Molybdenum (P) | |
| 1998 | Trinkle, Dallas (Ohio State University) | Interstitials in the Si (113) Surface (P) | |
| 2000 | Trinkle, Dallas | Modeling the hcp to omega Phase Transition in Titanium (P) | |
| 2003 | Trinkle, Dallas | Atomistic Mechanisms of Martensitic Phase Transformation: Titanium HCP to Omega (T) | |
| 2007 | Trinkle, Dallas (U. Illinois Urbana-Champaign) | Material strength from first principles: Electronic structure and the solute/dislocation interaction (T) | |
| 2009 | Trinkle, Dallas R. (University of Illinois at Urbana-Champaign) | Application of Energy Density Method for Crystalline Defects (P) | |
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| 2013 | Triola, Christopher (College of William and Mary) | (P) | |
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| 2004 | Trout, B.L | A Super-Linear Minimization Scheme for the Nudged Elastic Band Method (P) | |
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| 2014 | Wilson, Angela (University of North Texas) | (T) | |
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| 2024 | Winter, Stephen (Wake Forest University) | First-principles approaches to quantum materials | |
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| 2013 | Wu, Ruqian (University of California at Irvine) | (T) | |
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| 2023 | Wu, Tyler (Cornell University) | ||
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| 2018 | Wu, Xifan (Temple) | Why does hydronium diffuse faster than hydroxide in liquid water? (T) | |
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| 2013 | Yang, ChangMo (University of Illinois) | (T) | |
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| 2024 | Yang, Yubo Paul (Flatiron Institute) | Spin and charge orders in moiré materials | |
| 2019 | Yang † (Yubo Yang and David Ceperley, Department of Physics, University of Illinois Urbana-Champaign) | (P) | |
| 2013 | Yao, Yongxin (Ames Laboratory-US DOE) | (T) | |
| 2019 | Yao † (Xiaolong Yao University of Texas at Dallas) | (P) | |
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| 2019 | Yu † (Maituo Yu (Carnegie Mellon University) | (P) | |
| 2023 | Yunus, Sameen (University of Calfornia, Merced) | ||
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| 2022 | Zhang, Qi (Columbia University) | (P) | |
| 1992 | Zhang, Q (NCSU) | C60 dynamics, isomerization, and precursors (T) | |
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| 2012 | Zhang, S. (College of William and Mary) | Auxiliary-Field Quantum Monte Carlo Calculations of Excited States and Strongly Correlated Systems (T) | |
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| 2023 | Zhang, Shimin (University of California, Santa Cruz) | ||
| 1995 | Zhang, Shiwei (Los Alamos National Laboratory) | A Constrained Path Quantum Monte Carlo Method for Fermion Ground States (T) | |
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| 2019 | Zhang † (Zhaohan Zhang, Mu Li, Katharine Flores, Rohan Mishra) | (P) | |
| 2019 | Zhang † (Xiao Zhang and Andre Schleife, University of Illinois, Champaign-Urbana) | (P) | |
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| 2024 | Zhou, Ruiyi (University of North Carolina at Chapel Hill) | All-electron BSE@GW Method for Extended Systems with Numeric Atom-Centered Orbitals (P) | |
| 2024 | Zhou, Yinong (University of California, Irvine) | Higher-dimensional Spin Selectivity in Chiral Crystals (P) | |
| 2013 | Zhou, Yuanjun (Rutgers University) | (P) | |
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| 2023 | Zier, Tobias (UC Merced) | ||
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| 1998 | Zonnan, Barry (Columbia University) | Approaching the Electronic States of Large Semiconductor Quantum Dots (P) | |
| 2023 | Zope, Rajendra (University of Texas at El Paso) | ||
| 2004 | Zunger, A | Metal-Nonmetal Transition and Excitonic Ground State in InAs/InSb Quantum Dots (P) | |
| 2009 | Zunger, A. (National Renewable Energy Laboratory) | Cancellation of non-lineraity for energy vs. occupation producers polarons and diminishes ferromagnetic interactions in Zn-VI:Vzn (P) | |
| 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) | |
| 2009 | Zunger, Alex (National Renewable Energy Laboratory) | Electronic correlation impedes ferromagnetism via cation vacancies in Zn-chalcogenides (P) | |
| 2012 | Zwanziger, J. (Dalhousie University, Canada) | Homogeneous Electric and Magnetic Fields in Periodic Systems (T) |