Density Functional Theory and Beyond II

Presentations

• Spin-Free Formalism of Spin-Density Functional Theory

  ORAL · Invited

  March 15, 2022, 12:30 PM – March 15, 2022, 1:06 PM

  Presenters

  • Mel Levy

    North Carolina A&T State University

  Authors

  • Mel Levy

    North Carolina A&T State University

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• Title: Development of self-consistent pseudopotentials and PAW datasets for meta-GGA exchange-correlation functionals

  ORAL

  March 15, 2022, 1:06 PM – March 15, 2022, 1:18 PM

  Presenters

  • Natalie W Holzwarth

    Wake Forest University

  Authors

  • Natalie W Holzwarth

    Wake Forest University

  • Marc Torrent

    CEA - Bruyères-le-Chatel, CEA de Bruyeres-le-Chatel, CEA - Bruyères-le-Chatel, France

  • Michel Cote

    Universite de Montreal

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• Tuning strong correlation and charge transfer competition using fractional nuclear charge: emergence of exotic metal-insulator transitions in a 1D hydrogen-like chain

  ORAL

  March 15, 2022, 1:18 PM – March 15, 2022, 1:30 PM

  Publication: https://arxiv.org/pdf/2103.03178.pdf

  Presenters

  • Jianwei Sun

    Tulane Univ, Tulane University, Tulane

  Authors

  • Jianwei Sun

    Tulane Univ, Tulane University, Tulane

  • James W Furness

    Tulane Univ, Tulane University

  • Ruiqi Zhang

    Tulane University, Tulane Univ

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• The exchange-correlation (XC) hole of the hydrogen molecule with fractional nuclear charge

  ORAL

  March 15, 2022, 1:30 PM – March 15, 2022, 1:42 PM

  Publication: [1] The Journal of Chemical Physics 130, 104111 (2009); <br>[2] arXiv:2103.03178 [physics.chem-ph]

  Presenters

  • Lin Hou

    Tulane University

  Authors

  • Lin Hou

    Tulane University

  • Tom Irons

    School of Chemistry, University of Nottingham, Nottingham NG7 2RD, UK

  • Andrew Teale

    School of Chemistry, University of Nottingham, Nottingham NG7 2RD, UK

  • James W Furness

    Tulane Univ, Tulane University

  • Jianwei Sun

    Tulane Univ, Tulane University, Tulane

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• Comparisons of density-functional average-atom models and measures of the mean ionization state

  ORAL

  March 15, 2022, 1:42 PM – March 15, 2022, 1:54 PM

  Publication: 1. "First-principles derivation and properties of density-functional average-atom models", T. J. Callow, S. B. Hansen, E. Kraisler and A. Cangi, submitted to Physical Review Research, https://arxiv.org/abs/2103.09928.<br>2. "Comparing different measures of the mean ionization state with average-atom models", T. J. Callow, N. E. Rahat, E. Kraisler and A. Cangi, in preparation.

  Presenters

  • Timothy J Callow

    Center for Advanced Systems Understanding (CASUS)

  Authors

  • Timothy J Callow

    Center for Advanced Systems Understanding (CASUS)

  • Nathan E Rahat

    Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem

  • Eli Kraisler

    Hebrew University of Jerusalem, Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem

  • Attila Cangi

    Helmholtz Zentrum Dresden-Rossendorf, Helmholtz-Zentrum Dresden-Rossendorf

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• Generalizable machine-learned density functionals using a spin-adapted Kohn-Sham regularizer

  ORAL

  March 15, 2022, 1:54 PM – March 15, 2022, 2:06 PM

  Presenters

  • Ryan D Pederson

    University of California, Irvine

  Authors

  • Ryan D Pederson

    University of California, Irvine

  • Bhupalee Kalita

    University of California, Irvine

  • Li Li

    Google Research, Google LLC

  • Kieron Burke

    University of California, Irvine

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• Kohn-Sham regularizer in the bond-dissociation limit

  ORAL

  March 15, 2022, 2:06 PM – March 15, 2022, 2:18 PM

  Presenters

  • Bhupalee Kalita

    University of California, Irvine

  Authors

  • Bhupalee Kalita

    University of California, Irvine

  • Ryan D Pederson

    University of California, Irvine

  • Li Li

    Google LLC

  • Kieron Burke

    University of California, Irvine

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• Size transferability of machine-learning based density functional theory surrogates

  ORAL

  March 15, 2022, 2:18 PM – March 15, 2022, 2:30 PM

  Presenters

  • Lenz Fiedler

    Helmholtz-Zentrum Dresden-Rossendorf

  Authors

  • Lenz Fiedler

    Helmholtz-Zentrum Dresden-Rossendorf

  • Gabriel A Popoola

    Sandia National Laboratories

  • Normand A Modine

    Sandia National Laboratories

  • Aidan P Thompson

    Sandia National Laboratories

  • Attila Cangi

    Helmholtz Zentrum Dresden-Rossendorf, Helmholtz-Zentrum Dresden-Rossendorf

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• Analysis of the Large Z Exchange Expansion of Neutral Atoms Beyond the Leading Order

  ORAL

  March 15, 2022, 2:30 PM – March 15, 2022, 2:42 PM

  Presenters

  • Jeremy J Redd

    Utah Valley University

  Authors

  • Jeremy J Redd

    Utah Valley University

  • Antonio C Cancio

    BSU, Ball State University

  • Kieron Burke

    University of California, Irvine

  • Nathan Argaman

    NRCN

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• GEO: How to quantify and understand errors in geometries

  ORAL

  March 15, 2022, 2:42 PM – March 15, 2022, 2:54 PM

  Publication: Quantifying and Understanding Errors in Molecular Geometries Vuckovic, Stefan and Burke, Kieron, The Journal of Physical Chemistry Letters 11, 9957-9964 (2020). (PMID: 33170683)

  Presenters

  • Kieron Burke

    University of California, Irvine

  Authors

  • Kieron Burke

    University of California, Irvine

  • Stefan Vuckovic

    Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni,Campus Unisalento, 73100 Lecce, Italy, Univ des Saarlandes

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