DFT and Beyond VII

Presentations

• Quasiparticle Energies and Excitation Energies from Ground State DFT Calculations

  Invited

  March 4, 2020, 8:00 AM – March 4, 2020, 8:36 AM

  Presenters

  • Weitao Yang

    • Duke University

  Authors

  • Weitao Yang

    • Duke University

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• Self-consistent first-principles method for extended Hubbard interactions

  ORAL

  March 4, 2020, 8:36 AM – March 4, 2020, 8:48 AM

  Presenters

  • Sang-Hoon Lee

    • Korea Inst for Advanced Study

  Authors

  • Sang-Hoon Lee

    • Korea Inst for Advanced Study

  • Young-Woo Son

    • Korea Inst for Advanced Study
    • Korea Institute for Advanced Study

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• Self-consistent DFT+U+V study of oxygen vacancies in SrTiO₃

  ORAL

  March 4, 2020, 8:48 AM – March 4, 2020, 9:00 AM

  Presenters

  • Chiara Ricca

    • University of Bern

  Authors

  • Chiara Ricca

    • University of Bern

  • Iurii Timrov

    • Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne
    • THEOS, Ecole Polytechnique Fédérale de Lausanne

  • Matteo Cococcioni

    • Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne
    • Università di Pavia

  • Nicola Marzari

    • École Polytechnique Fédérale de Lausanne
    • THEOS, Ecole Polytechnique Fédérale de Lausanne
    • Ecole Polytechnique Federale de Lausanne

  • Ulrich Aschauer

    • University of Bern

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• Spectral function database for correlated materials using beyond-DFT methods

  ORAL

  March 4, 2020, 9:00 AM – March 4, 2020, 9:12 AM

  Presenters

  • Subhasish Mandal

    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States

  Authors

  • Subhasish Mandal

    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States

  • Kristjan Haule

    • Department of Physics & Astronomy, Rutgers University
    • Dept. of Physics and Astronomy, Rutgers University, New Brunswick
    • Rutgers University, New Brunswick
    • Rutgers Univeristy
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States
    • Department of Physics and Astronomy, Rutgers University
    • Rutgers University
    • Physics, Rutgers University
    • Physics & Astronomy, Rutgers University, New Brunswick, NJ, USA 08854

  • Karin M Rabe

    • Department of Physics and Astronomy, Rutgers University, New Brunswick, NJ, USA
    • Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
    • Dept. of Physics and Astronomy, Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States
    • Department of Physics and Astronomy, Rutgers University, New Brunswick

  • David Vanderbilt

    • Department of Physics and Astronomy, Piscataway, NJ 08854, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, New Brunswick, NJ, USA
    • Department of Physics & Astronomy, Rutgers University
    • Physics and Astronomy, Rutgers University
    • Department of Physics and Astronomy, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States
    • Rutgers University
    • Physics, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, New Brunswick
    • Rutgers University, New Brunswick

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• Assessment of excited-state molecular geometries with optimally-tuned range-separated hybrid functionals

  ORAL

  March 4, 2020, 9:12 AM – March 4, 2020, 9:24 AM

  Presenters

  • Bernhard Kretz

    • Department of Physics, TU Munich

  Authors

  • Bernhard Kretz

    • Department of Physics, TU Munich

  • David Alexander Egger

    • Department of Physics, TU Munich
    • Department of Physics, Technical University of Munich

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• Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma

  ORAL

  March 4, 2020, 9:24 AM – March 4, 2020, 9:36 AM

  Presenters

  • Joonho Lee

    • University of California, Berkeley
    • Department of Chemistry, Columbia University
    • Chemistry, Columbia University

  Authors

  • Joonho Lee

    • University of California, Berkeley
    • Department of Chemistry, Columbia University
    • Chemistry, Columbia University

  • Martin P Head-Gordon

    • University of California, Berkeley

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• "Implementation of imaginary time dependent density functional theory to periodic and noncollinear systems"

  ORAL

  March 4, 2020, 9:36 AM – March 4, 2020, 9:48 AM

  Presenters

  • John McFarland

    • Florida State Univ

  Authors

  • John McFarland

    • Florida State Univ

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• PyProcar: A Python library for electronic structure pre/post-processing

  ORAL

  March 4, 2020, 9:48 AM – March 4, 2020, 10:00 AM

  Presenters

  • Uthpala Herath

    • Physics and Astronomy, West Virginia University
    • West Virginia University
    • Department of Physics, West Virginia University, Morgantown, WV 26506, USA

  Authors

  • Uthpala Herath

    • Physics and Astronomy, West Virginia University
    • West Virginia University
    • Department of Physics, West Virginia University, Morgantown, WV 26506, USA

  • Pedram Tavadze

    • West Virginia Univ
    • Physics and Astronomy, West Virginia University
    • Department of Physics, West Virginia University

  • Xu He

    • Physique Théorique des Matériaux, Université de Liège
    • Materials Theory, University of Liege

  • Eric Bousquet

    • Materials Theory, University of Liege
    • University of Liège

  • Sobhit Singh

    • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
    • Department of Physics and Astronomy, Rutgers University

  • Francisco Munoz

    • Department of Physics, University of Chile

  • Aldo H Romero

    • West Virginia Univ
    • Physics and Astronomy, West Virginia University
    • West Virginia University
    • Department of Physics, West Virginia University, Morgantown, WV 26506, USA

  View abstract →