Focus Session: Recent Developments in Density Functional Theory II
ORAL · T24 ·
Presentations
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Comparing Exact Charge Gaps to Exact DFT and DFT Approximations for Extended 1D Continuum Systems
ORAL
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Authors
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Edwin Miles Stoudenmire
- UC Irvine
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Lucas O. Wagner
- UC Irvine
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Steven R. White
- UC Irvine
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Kieron Burke
- UC Irvine
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Development of accurate electron-hole exchange-correlation functional for calculation of exciton binding energy and electron-hole recombination probability in quantum dots
ORAL
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Authors
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Arindam Chakraborty
- Dept. of Chemistry, Syracuse University
- Syracuse University
- Department of Chemistry, Syracuse University
- Dept. of Chemistry, Syracuse University, Syracuse, NY
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Christopher Blanton
- Syracuse University
- Dept. of Chemistry, Syracuse University, Syracuse, NY
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A DFT-based method of calculating optical properties of transition metal oxide materials
ORAL
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Authors
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John E. Coulter
- Florida State University
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Adam Gali
- Wigner Research Center for Physics, Hungarian Academy of Sciences
- Institute for Solid State Physics and Optics - Hungarian Academy of Sciences
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Manousakis Efstratios
- Florida State University
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Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
ORAL
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Authors
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Sivan Refaely-Abramson
- Weizmann Institute of Science, Israel
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Sahar Sharifzadeh
- Lawrence Berkeley National Laboratory, USA
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Niranjan Govind
- Pacific Northwest National Laboratory, USA
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Jochen Autschbach
- University at Buffalo, State University of New York, USA
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Jeffrey B. Neaton
- Lawrence Berkeley National Laboratory, USA
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Roi Baer
- Institute of Chemistry, Hebrew University, Israel
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Leeor Kronik
- Weizmann Institute of Science, Israel
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Plasmon-pole models affect band gaps in GW calculations
ORAL
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Authors
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Paul Larson
- Colorado School of Mines
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Zhigang Wu
- Colorado School of Mines
- Department of Physics, Colorado School of Mines
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Many-body effects on the zero-point renormalization of diamond: a frozen-phonons approach
ORAL
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Authors
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Gabriel Antonius
- Universit\'e de Montr\'eal
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Samuel Ponc\'e
- Universit\'e Catholique de Louvain
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Michel C\^ot\'e
- Universit\'e de Montr\'eal
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Xavier Gonze
- Universit\'e Catholique de Louvain
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Going beyond Kohn and Sham (KS): determining accurate ground and first excited states
ORAL
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Authors
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Luiz Ferreira
- Universidade de Sao Paulo
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Marcelo Marques
- Instituto Tecnologico de Aeronautica
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Lara Teles
- Instituto Tecnologico de Aeronautica
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Ronaldo Pela
- Instituto Tecnologico de Aeronautica
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Efficient optimal effective potential approach for pe- riodic plane-wave density functional theory
ORAL
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Authors
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Florian Libisch
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, USA
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Johannes M. Dieterich
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, USA
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Chen Huang
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, USA
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Emily A. Carter
- Department of Mechanical and Aerospace Engineering, Princeton University
- Princeton University
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, USA
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Reliability of the Tran-Blaha functional in predicting band gaps and widths
ORAL
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Authors
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Gian-Marco Rignanese
- Institute of Condensed Matter and Nanosciences, Universit\'e Catholique de Louvain
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Waroquiers David
- Institute of Condensed Matter and Nanosciences, Universit\'e Catholique de Louvain
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Aur\'elien Lherbier
- Institute of Condensed Matter and Nanosciences, Universit\'e Catholique de Louvain
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Anna Miglio
- Institute of Condensed Matter and Nanosciences, Universit\'e Catholique de Louvain
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Martin Stankovski
- Institute of Condensed Matter and Nanosciences, Universit\'e Catholique de Louvain
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Samuel Ponce
- Institute of Condensed Matter and Nanosciences, Universit\'e Catholique de Louvain
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Micael Oliveira
- Center for Computational Physics, University of Coimbra, Portugal
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Matteo Giantomassi
- Institute of Condensed Matter and Nanosciences, Universit\'e Catholique de Louvain
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Xavier Gonze
- Institute of Condensed Matter and Nanosciences, Universit\'e Catholique de Louvain
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Construction of a spin-density functional for models of strongly correlated systems: including spin improves the description of charge
ORAL
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Authors
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Klaus Capelle
- UFABC
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Daniel Vieira
- Universidade do Estado de Santa Catarina
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Vivian Franca
- Albert Ludwigs Universit\"at
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Transverse spin gradient functional for non-collinear Spin Density Functional Theory
ORAL
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Authors
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F.G. Eich
- Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211, USA
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G. Vignale
- Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211, USA
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E.K.U. Gross
- Max-Planck-Institut fuer Mikrostrukturphysik, Halle, Germany
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Angular Momentum Dependent Orbital Free Density Functional Theory
ORAL
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Authors
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Youqi Ke
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, USA
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Florian Libisch
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, USA
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Junchao Xia
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, USA
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Lin-Wang Wang
- Material Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
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Emily A. Carter
- Department of Mechanical and Aerospace Engineering, Princeton University
- Princeton University
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, USA
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Non-Empirical Orbital-Free Approximations from Semiclassical Approaches
ORAL
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Authors
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Stefano Pittalis
- Department of Chemistry, University of California, Irvine, California 92697, USA
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A. Cangi
- Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany
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C.R. Proetto
- Centro Atomico Bariloche and Instituto Balseiro, 8400 San Carlos de Bariloche, Rio Negro, Argentina
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E.K.U. Gross
- Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany
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K. Burke
- Department of Chemistry and Department of Physics, University of California, Irvine, California 92697, USA
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The piecewise-linearity of approximate density functionals revisited: implications for frontier orbital energies
ORAL
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Authors
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Eli Kraisler
- Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel
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Leeor Kronik
- Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel
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Curvature and frontier orbital energies in density functional theory
ORAL
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Authors
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Leeor Kronik
- Weizmann Institute of Science, Israel
- Department of Materials and Interfaces, Weizmann Institute of Science
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Tamar Stein
- Hebrew University of Jerusalem, Israel
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Jochen Autschbach
- University of Buffalo, NY, USA
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Niranjan Govind
- Pacific Northwest National Laboratory, WA, USA
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Roi Baer
- Hebrew University of Jerusalem, Israel
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