Electronic Structure Theory
ORAL · A8 ·
Presentations
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First-principles Studies of the Role of Defects and Impurities on the Optical Properties of Barium Halide Storage Phosphors and Scintillator Materials
ORAL
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Authors
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Andrew Canning
- Lawrence Berkeley National Laboratory
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Bharat Medasani
- Lawrence Berkeley National Laboratory
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Mauro Del Ben
- Lawrence Berkeley National Laboratory
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Edith Bourret
- Lawrence Berkeley National Laboratory
- Lawrence Berkeley National Laboratory, Berkeley, CA
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Gregory Bizarri
- Lawrence Berkeley National Laboratory
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Ab Initio study on structural, electronic, magnetic and dielectric properties of LSNO within Density Functional Perturbation Theory
ORAL
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Authors
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John Petersen
- Texas State University
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Friedhelm Bechstedt
- Friedrich-Schiller-Universit\"at, Max-Wien-Platz 1, D-07743 Jena, Germany
- Friedrich-Schiller-Universit\"at
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J\"urgen Furthm\"uller
- Friedrich-Schiller-Universit\"at
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Luisa Scolfaro
- Texas State University
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Semilocal Density Functional with High Accuracy for Molecules and Solids
ORAL
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Authors
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Jianmin Tao
- Temple University
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Guocai Tian
- Kunming University of Science and Technology
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Yuxiang Mo
- Temple University
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Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel
ORAL
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Authors
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Dario Rocca
- University of Lorraine and CNRS (France)
- University of Lorraine and CNRS, Nancy (France)
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Anant Dixit
- University of Lorraine (France)
- University of Lorraine and CNRS, Nancy (France)
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Janos Angyan
- University of Lorraine and CNRS (France)
- University of Lorraine and CNRS, Nancy (France)
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Semi-Local DFT Functionals with Exact-Exchange-Like Features: Beyond the AK13
ORAL
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Authors
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Rickard Armiento
- Linköping University
- Linkoping Univ - Linkoping
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Hybrid functional pseudopotentials
ORAL
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Authors
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Jing Yang
- Univ of Pennsylvania
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Liang Z. Tan
- University of Pennsylvania
- Univ of Pennsylvania
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Andrew M. Rappe
- Univ. of Pennsylvania
- University of Pennsylvania
- University of Pennsylvania, Department of Chemistry
- Univ of Pennsylvania
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Fully self-consistent Fermi-orbital self-interaction correction in density-functional theory
ORAL
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Authors
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Zenghui Yang
- China Academy of Engineering Physics
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Mark Pederson
- John Hopkins University
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John Perdew
- Temple University
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GW for transition metal oxide perovskites
ORAL
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Authors
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Zeynep Ergonenc
- Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria
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Bongjae Kim
- University of Vienna
- Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria
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Peitao Liu
- University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria
- Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria
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Georg Kresse
- Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria
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Cesare Franchini
- Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria
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First-principles simulations of doping-dependent mesoscale screening of adatoms in graphene
ORAL
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Authors
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Arash Mostofi
- Imperial College London
- Departments of Materials and Physics, Imperial College London
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Fabiano Corsetti
- Imperial College, UK
- Departments of Materials and Physics, Imperial College London
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Dillon Wong
- Univ of California - Berkeley
- Department of Physics, University of California, Berkeley
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Michael Crommie
- U.C. Berkeley Physics Department and Materials Sciences Division of Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory
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Johannes Lischner
- Imperial College London
- Department of Materials, Imperial College London
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Investigation into the inadequacy of cRPA in reproducing screening in strongly correlated systems
ORAL
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Authors
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QIANG HAN
- Rutgers Univ
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Bismayan Chakrabarti
- Rutgers Univ
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Kristjan Haule
- Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, USA
- Rutgers Univ
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Adaptive molecular dynamics for long time-scale simulations
ORAL
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Authors
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Yuki Sakai
- The University of Texas at Austin
- University of Texas at Austin
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James R. Chelikowsky
- University of Texas at Austin
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Systematic method to improve first principle calculations of materials under extreme conditions
ORAL
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Authors
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Justin Smith
- University of California, Irvine
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Kieron Burke
- Departments of Physics and of Chemistry, UC Irvine
- Department of Chemistry and of Physics, University of California, Irvine, CA 92697, USA
- University of California Irvine
- University of California, Irvine
- Department of Chemistry and of Physics, University of California, Irvine
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Multielectron Effects in High Harmonic Generation: A Time-Dependent Density Functional Theory Approach
ORAL
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Authors
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Paul Abanador
- Louisiana State Univ - Baton Rouge
- Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803
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Francois Mauger
- Louisiana State Univ - Baton Rouge
- Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803
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Kenneth Lopata
- Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803
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Mette Gaarde
- Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803
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Kenneth Schafer
- Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803
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Investigating density functional theory with the density matrix renormalization group
ORAL
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Authors
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Thomas E. Baker
- University of California: Irvine
- Department of Physics \& Astronomy, University of California, Irvine
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Steven R. White
- Univ of California - Irvine
- Department of Physics \& Astronomy, University of California, Irvine
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Kieron Burke
- Departments of Physics and of Chemistry, UC Irvine
- Department of Chemistry and of Physics, University of California, Irvine, CA 92697, USA
- University of California Irvine
- University of California, Irvine
- Department of Chemistry and of Physics, University of California, Irvine
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Large-scale DFT calculations using multi-site support functions in CONQUEST
ORAL
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Authors
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Ayako Nakata
- National Institute for Materials Science
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David Bowler
- University College London
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Tsuyoshi Miyazaki
- National Institute for Materials Science
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