Electronic Structure Methods I
ORAL · B20 ·
Presentations
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An Accurate Density Functional from Exchange-Correlation Hole
ORAL
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Authors
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Jianmin Tao
- Temple Univ
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Yuxiang Mo
- Temple Univ
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Assessment of a New Semilocal Density Functional on Molecules and Solids
ORAL
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Authors
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Yuxiang Mo
- Temple Univ
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Jianmin Tao
- Temple Univ
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Benchmarking Post-SCF Treatments of Spin-Orbit Coupling in Electronic Structure Theory
ORAL
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Authors
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William Paul Huhn
- MEMS Department, Duke University, Durham, NC 27708
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Volker Blum
- MEMS Department, Duke University, Durham, NC 27708
- Duke University
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Dielectric-dependent Density Functionals for Accurate Electronic Structure Calculations of Molecules and Solids
ORAL
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Authors
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Jonathan Skone
- University of Chicago
- Institute for Molecular Engineering, University of Chicago
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Marco Govoni
- University of Chicago
- Institute for Molecular Engineering, University of Chicago
- Institute for Molecular Engineering-The University of Chicago, and Argonne National Laboratory
- Institute for Molecular Engineering, University of Chicago and Argonne National Laboratory
- Institute for Molecular Engineering, University of Chicago & Argonne National Laboratory
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Giulia Galli
- Institute for Molecular Engineering, University of Chicago
- University of Chicago
- Institute for Molecular Engineering, the University of Chicago
- Univ of Chicago
- Institute for Molecular Engineering University of Chicago
- Institute for Molecular Engineering-The University of Chicago, and Argonne National Laboratory
- Institute for Molecular Engineering, The University of Chicago
- Institute for Molecular Engineering, University of Chicago & Argonne National Laboratory
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Quest for a semi-empirical MGGA functional with tight bound
ORAL
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Authors
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Bernard Delley
- Paul Scherrer Inst
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Modeling Spin Fluctuations and Magnetic Excitations from Time-Dependent Density Functional Theory
ORAL
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Authors
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Tommaso Gorni
- SISSA, Trieste
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Iurii Timrov
- SISSA, Trieste
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Andrea Dal Corso
- SISSA, Trieste
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Stefano Baroni
- SISSA, Trieste
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Symmetry-adapted Wannier Functions from $L_1$ regularized Sparse Optimization
ORAL
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Authors
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Jiatong Chen
- Univ of California - Los Angeles
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Ke Yin
- Univ of California - Los Angeles
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Yi Xia
- Univ of California - Los Angeles
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Vidvuds Ozolins
- Univ of California - Los Angeles
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Stanley Osher
- Univ of California - Los Angeles
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Russel Caflisch
- Univ of California - Los Angeles
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Free energy from stationary implementation of the DFT+EDMFT functional
ORAL
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Authors
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Turan Birol
- Rutgers University Department of Physics and Astronomy
- Rutgers University
- Rutgers, The State University of New Jersey
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Kristjan Haule
- RCEM, Rutgers Univ
- Rutgers University
- Dept. Physics, Rutgers University
- Rutgers, The State University of New Jersey
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Relativistic Green's Functions in Full-Potential Multiple-Scattering Theory
ORAL
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Authors
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Xianglin Liu
- Department of Physics, Carnegie Mellon University
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Yang Wang
- Pittsburgh Supercomputing Center, Carnegie Mellon University
- Pittsburgh Supercomputer Center, Carnegie-Mellon University, US
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Markus Eisenbach
- National Center for Computational Sciences, Oak Ridge National Laboratory
- Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
- Oak Ridge National Lab
- Materials Science and Technology Division, Oak Ridge National Laboratory
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G.Malcolm Stocks
- Materials Science and Technology Division, Oak Ridge National Laboratory
- Oak Ridge National Lab, USA
- ORNL
- Oak Ridge National Laboratory
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Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing it in Practice.
ORAL
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Authors
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Diola Bagayoko
- Department of Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA
- Department of Physics Southern, University and A&M College, Baton Rouge, LA 70813, USA
- Department of Physics Southern University and A&M College, Baton Rouge, LA 70813, USA.
- Department of Physics, Southern University and A&M College, Baton Rouge, LA 70813
- Department of Physics Southern University and A&M College, Baton Rouge, LA 70813, USA
- Department of Mathematics, Physics, and Science and Mathematics Education (MP-SMED) Southern University and A&M College, Baton Rouge, LA 70813, USA
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Enhancing inter-tube conductivity in carbon nanotube networks
ORAL
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Authors
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Arash Mostofi
- Imperial College London, Departments of Materials and Physics and the Thomas Young Centre for Theory and Simulation of Materials, UK
- Imperial College London
- Department of Physics and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, UK
- Departments of Materials and Physics and the Thomas Young Centre, Imperial College London, UK
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Robert Bell
- Cavendish Laboratory, University of Cambridge, UK
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Mike Payne
- Cavendish Laboratory, University of Cambridge, UK
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Data compression algorithms for electronic wave functions
ORAL
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Authors
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William Dawson
- Univ of California - Davis
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Francois Gygi
- University of California Davis
- Univ of California - Davis
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Nonorthogonal generalized hybrid Wannier functions for large-scale DFT simulations
ORAL
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Authors
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Andrea Greco
- Imperial College London
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John Freeland
- Advanced Photon Source, Argonne National Lab, Argonne, IL
- Advanced Photon Source, Argonne National Laboratory
- Argonne National Lab
- Argonne National Laboratory
- APS, Argonne National Laboratory
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Arash Mostofi
- Imperial College London, Departments of Materials and Physics and the Thomas Young Centre for Theory and Simulation of Materials, UK
- Imperial College London
- Department of Physics and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, UK
- Departments of Materials and Physics and the Thomas Young Centre, Imperial College London, UK
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Electronic correlation in magnetic contributions to structural energies
ORAL
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Authors
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Roger Haydock
- University of Oregon
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Effective on-site Coulomb interaction and electron configurations in transition-metal complexes from constraint density functional theory
ORAL
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Authors
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Kenji Nawa
- Mie University
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Kohji Nakamura
- Mie University
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Toru Akiyama
- Mie University
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Tomonori Ito
- Mie University
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Michael Weinert
- University of Wisconsin-Milwaukee
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