Density Functional Theory in Chemical Physics III
FOCUS · G17 · ID: 1068012
Presentations
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Density Matrix Renormalization Group embedding in Kohn-Sham orbital environment
ORAL · Invited
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Presenters
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Katarzyna Pernal
Politechnika Łódzka
Authors
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Katarzyna Pernal
Politechnika Łódzka
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Pavel Beran
Charles University
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Fabijan Pavosevic
Flatiron Institute
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Libor Veis
Academy of Sciences of the Czech Republic
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Ozone: A failure of FLOSIC or standard DFT-like symmetry-breaking?
ORAL
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Presenters
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Zahra Hooshmand Gharehbagh
University of Texas at El Paso
Authors
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Zahra Hooshmand Gharehbagh
University of Texas at El Paso
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Mark R Pederson
University of Texas at El Paso
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Capturing Strong Electron Correlation with Partition-DFT
ORAL
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Presenters
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Yi Shi
Purdue University
Authors
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Yi Shi
Purdue University
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Adam Wasserman
Purdue University
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Strong interaction and temperature effects in thermal density functional theory
ORAL
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Presenters
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Aurora Pribram-Jones
University of CA, Merced
Authors
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Aurora Pribram-Jones
University of CA, Merced
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Comparison of excitation energies from perturbative Ensemble Density Functional Theory approaches in real space
ORAL
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Presenters
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Uday Panta
University of California, Merced
Authors
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Uday Panta
University of California, Merced
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David A Strubbe
University of California, Merced
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Ensemble density-functional theory of charged and neutral electronic excitations: Exact construction of energy levels and beyond
ORAL · Invited
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Publication: [1] C. Marut, F. Cernatic, B. Senjean, P.-F. Loos, and E. Fromager, to be submitted (2022).<br>[2] F. Cernatic, B. Senjean, V. Robert, and E. Fromager, Top Curr Chem (Z) 380, 4 (2022).<br>[3] B. Senjean and E. Fromager, Phys. Rev. A 98, 022513 (2018).<br>[4] M. J. P. Hodgson, J. Wetherell, and E. Fromager, Phys. Rev. A 103, 012806 (2021).<br>[5] P.-F. Loos and E. Fromager, J. Chem. Phys. 152, 214101 (2020).<br>[6] C. Marut, B. Senjean, E. Fromager, and P.-F. Loos, Faraday Discuss., 2020, 224, 402-423.<br>[7] E. Fromager, Phys. Rev. Lett. 124, 243001 (2020).
Presenters
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Emmanuel Fromager
CNRS/Université de Strasbourg
Authors
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Emmanuel Fromager
CNRS/Université de Strasbourg
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Plateaus in the Kohn-Sham potential of density-functional theory: analytical derivation and useful approximations
ORAL
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Presenters
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Eli Kraisler
Hebrew University of Jerusalem
Authors
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Eli Kraisler
Hebrew University of Jerusalem
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Nathan E Rahat
Hebrew University of Jerusalem, Israel
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How Important are Exact Conditions in Ensemble Density Functional Theory?
ORAL
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Presenters
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Thais R Scott
University of California, Irvine
Authors
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Thais R Scott
University of California, Irvine
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John Kozlowski
University of California, Irvine
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Kieron Burke
University of California, Irvine
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Mixing Stochastic-Deterministic Density Functional Theory In The PAW Formalism To Tackle Extreme Conditions Physics
ORAL
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Presenters
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Vidushi Sharma
Los Alamos National Laboratory
Authors
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Vidushi Sharma
Los Alamos National Laboratory
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Alexander J White
Los Alamos National Laboratory
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Lee A Collins
Los Alamos Natl Lab
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Using the generalized thermal adiabatic connection to analyze and build exchange-correlation free energy approximations
ORAL
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Presenters
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Brittany P Harding
University of California, Merced
Authors
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Brittany P Harding
University of California, Merced
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Generalized Gradient Approximation Made Thermal
ORAL
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Presenters
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John Kozlowski
University of California, Irvine
Authors
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John Kozlowski
University of California, Irvine
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Kieron Burke
University of California, Irvine
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