Density Functional Theory in Chemical Physics IV

Presentations

• Real-time TDDFT for complex systems and dynamics

  ORAL · Invited

  March 7, 2023, 3:00 PM – March 7, 2023, 3:36 PM

  Presenters

  • Yosuke Kanai

    • University of North Carolina at Chapel H

  Authors

  • Yosuke Kanai

    • University of North Carolina at Chapel H

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• Exchange-correlation functionals for noncollinear spin density functional theory

  ORAL

  March 7, 2023, 3:36 PM – March 7, 2023, 3:48 PM

  Publication: arXiv:2208.07729

  Presenters

  • Nicolas Tancogne-Dejean

    • Max Planck Institute for the Structure and Dynamics of Matte

  Authors

  • Nicolas Tancogne-Dejean

    • Max Planck Institute for the Structure and Dynamics of Matte

  • Carsten A Ullrich

    • University of Missouri

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• Approximate exchange-correlation energy from model Green's functions

  ORAL

  March 7, 2023, 3:48 PM – March 7, 2023, 4:00 PM

  Presenters

  • Steven Crisostomo

    • University of California, Irvine

  Authors

  • Steven Crisostomo

    • University of California, Irvine

  • 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

  March 7, 2023, 4:00 PM – March 7, 2023, 4:12 PM

  Presenters

  • Pedro U Medina Gonzalez

    • University of Texas at El Paso

  Authors

  • Pedro U Medina Gonzalez

    • University of Texas at El Paso

  • Rajendra R Zope

    • University of Texas at El Paso

  • Mark R Pederson

    • University of Texas at El Paso

  • 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

  March 7, 2023, 4:12 PM – March 7, 2023, 4:24 PM

  Presenters

  • ZEHAO ZHOU

    • Case Western Reserve University

  Authors

  • ZEHAO ZHOU

    • Case Western Reserve University

  • Shane M Parker

    • Case Western Reserve University

  • Fabio D Sala

    • National Research Council of Italy

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• Hubbard clusters as testing grounds for noncollinear spins in (TD)DFT

  ORAL

  March 7, 2023, 4:24 PM – March 7, 2023, 4:36 PM

  Presenters

  • Daniel M Hill

    • University of Missouri

  Authors

  • Daniel M Hill

    • University of Missouri

  • Carsten A Ullrich

    • University of Missouri

  • 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

  March 7, 2023, 4:36 PM – March 7, 2023, 5:12 PM

  Presenters

  • Kalman Varga

    • Vanderbilt Univ

  Authors

  • 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

  March 7, 2023, 5:12 PM – March 7, 2023, 5:24 PM

  Publication: [1] S. Knecht, et al., J. Chem. Phys. 2022, 157, 114106.
  [2] L. Konecny, et al., submitted, 2022.

  Presenters

  • Michal Repisky

    • UiT, The Arctic University of Norway

  Authors

  • Michal Repisky

    • UiT, The Arctic University of Norway

  • Stefan Knecht

    • Algorithmiq Ltd, Helsinki, Finland

  • Hans Jørgen Aagaard Jensen

    • Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense, Denmark

  • Trond Saue

    • Laboratoire de Chimie et Physique Quantiques (CNRS UMR 5626), Université Toulouse III – Paul Sabatier, Toulouse, France

  • Lukas Konecny

    • UiT - The Arctic University of Norway

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• Quantum Model of Propagating Plexcitons in Two-Dimensional Semiconducting Materials

  ORAL

  March 7, 2023, 5:24 PM – March 7, 2023, 5:36 PM

  Publication: MA Mosquera, JM Marmolejo-Tejada, NJ Borys, "Theoretical Quantum Model of Two-Dimensional Propagating Plexcitons", Journal of Chemical Physics, 157, 124103 (2022)

  Presenters

  • Martin A Mosquera

    • Montana State University
    • University of Montanna

  Authors

  • Martin A Mosquera

    • Montana State University
    • University of Montanna

  • Juan M Marmolejo-Tejada

    • Montana State University

  • 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

  March 7, 2023, 5:36 PM – March 7, 2023, 5:48 PM

  Presenters

  • Emma Simmerman

    • Stanford University

  Authors

  • Emma Simmerman

    • Stanford University

  • Aaron R Altman

    • Stanford University

  • Supavit Pokawanvit

    • Stanford University

  • Felipe H da Jornada

    • Stanford University
    • Stanford

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• Modeling ultrafast photoinduced dynamics of adsorbates on metals with machine learning potentials

  ORAL

  March 7, 2023, 5:48 PM – March 7, 2023, 6:00 PM

  Presenters

  • Ivor Loncaric

    • Rudjer Boskovic Institute

  Authors

  • Ivor Loncaric

    • Rudjer Boskovic Institute

  View abstract →