Density Functional Theory in Chemical Physics IV
FOCUS · K17 · ID: 1068014
Presentations
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Real-time TDDFT for complex systems and dynamics
ORAL · Invited
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Presenters
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Yosuke Kanai
University of North Carolina at Chapel H
Authors
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Yosuke Kanai
University of North Carolina at Chapel H
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Exchange-correlation functionals for noncollinear spin density functional theory
ORAL
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Publication: arXiv:2208.07729
Presenters
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Nicolas Tancogne-Dejean
Max Planck Institute for the Structure and Dynamics of Matte
Authors
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Nicolas Tancogne-Dejean
Max Planck Institute for the Structure and Dynamics of Matte
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Carsten A Ullrich
University of Missouri
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Approximate exchange-correlation energy from model Green's functions
ORAL
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Presenters
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Steven Crisostomo
University of California, Irvine
Authors
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Steven Crisostomo
University of California, Irvine
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Kieron Burke
University of California, Irvine
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A DFT analysis of a covalent organic donor-acceptor-radical molecule used for quantum teleportation
ORAL
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Presenters
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Pedro U Medina Gonzalez
University of Texas at El Paso
Authors
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Pedro U Medina Gonzalez
University of Texas at El Paso
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Rajendra R Zope
University of Texas at El Paso
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Mark R Pederson
University of Texas at El Paso
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Tunna Baruah
University of Texas at El Paso
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TDDFT-as(p): a series of high accuracy semi-empirical TDDFT model using minimal auxiliary basis.
ORAL
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Presenters
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ZEHAO ZHOU
Case Western Reserve University
Authors
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ZEHAO ZHOU
Case Western Reserve University
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Shane M Parker
Case Western Reserve University
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Fabio D Sala
National Research Council of Italy
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Hubbard clusters as testing grounds for noncollinear spins in (TD)DFT
ORAL
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Presenters
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Daniel M Hill
University of Missouri
Authors
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Daniel M Hill
University of Missouri
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Carsten A Ullrich
University of Missouri
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Justin Shotton
University of Missouri
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Description of the interaction of light and matter using the time-dependent density functional theory
ORAL · Invited
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Presenters
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Kalman Varga
Vanderbilt Univ
Authors
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Kalman Varga
Vanderbilt Univ
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Modern exact two-component Hamiltonians for relativistic quantum chemistry and physics: Two-electron picture-change corrections made simple
ORAL
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Publication: [1] S. Knecht, et al., J. Chem. Phys. 2022, 157, 114106.<br>[2] L. Konecny, et al., submitted, 2022.
Presenters
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Michal Repisky
UiT, The Arctic University of Norway
Authors
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Michal Repisky
UiT, The Arctic University of Norway
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Stefan Knecht
Algorithmiq Ltd, Helsinki, Finland
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Hans Jørgen Aagaard Jensen
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense, Denmark
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Trond Saue
Laboratoire de Chimie et Physique Quantiques (CNRS UMR 5626), Université Toulouse III – Paul Sabatier, Toulouse, France
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Lukas Konecny
UiT - The Arctic University of Norway
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Quantum Model of Propagating Plexcitons in Two-Dimensional Semiconducting Materials
ORAL
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Publication: MA Mosquera, JM Marmolejo-Tejada, NJ Borys, "Theoretical Quantum Model of Two-Dimensional Propagating Plexcitons", Journal of Chemical Physics, 157, 124103 (2022)
Presenters
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Martin A Mosquera
Montana State University, University of Montanna
Authors
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Martin A Mosquera
Montana State University, University of Montanna
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Juan M Marmolejo-Tejada
Montana State University
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Nicholas Borys
Lawrence Berkeley National Laboratory, Montana State University, FIAP
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Plasmons and excitons in Pd-doped Ag nanoparticles from an ab initio GW-BSE approach
ORAL
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Presenters
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Emma Simmerman
Stanford University
Authors
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Emma Simmerman
Stanford University
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Aaron R Altman
Stanford University
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Supavit Pokawanvit
Stanford University
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Felipe H da Jornada
Stanford University, Stanford
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Modeling ultrafast photoinduced dynamics of adsorbates on metals with machine learning potentials
ORAL
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Presenters
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Ivor Loncaric
Rudjer Boskovic Institute
Authors
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Ivor Loncaric
Rudjer Boskovic Institute
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