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Density Functional Theory and Beyond II

ORAL · J20 · ID: 381682

Presentations

  • <u>Accurate and numerically efficient r<sup>2</sup>SCAN meta-generalized gradient approximation</u>

    ORAL

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    Presenters

    • James Furness

      Tulane Univ, Tulane University, Physics and Engineering Physics, Tulane University

    Authors

    • James Furness

      Tulane Univ, Tulane University, Physics and Engineering Physics, Tulane University

    • Aaron Kaplan

      Physics, Temple University, Temple University, Department of Physics, Temple University

    • Jinliang Ning

      Tulane University, Physics and Engineering Physics, Tulane University

    • John Perdew

      Physics, Temple University, Temple University, Physics, Temple Univesrity, Department of Physics and Department of Chemistry, Temple University, Department of Physics, Temple University

    • Jianwei Sun

      Tulane Univ, Physics, Tulane U., Tulane, Department of Physics and Engineering Physics, Tulane University, Physics and Engineering Physics, Tulane University, Tulane University, Tulane U.

    View abstract →

  • Computation of Phonon-Mediated Resistivity in Sr2RuO4 from first principles

    ORAL

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    Presenters

    • Felix Antoine Goudreault

      Universite de Montreal

    Authors

    • Felix Antoine Goudreault

      Universite de Montreal

    • Samuel Ponce

      Institute of Materials, École Polytechnique Fédérale de Lausanne, Ecole Polytechnique Federale de Lausanne

    • Feliciano Giustino

      Physics, University of Texas at Austin, University of Texas at Austin, Oden Institute for Computational Engineering and Sciences, University of Texas at Austin, Department of Physic, The University of Texas at Austin, Austin, Texas 78712, USA, Oden Institute for Computational Engineering and Sciences, Oden Institute, University of Texas at Austin, Department of Materials, University of Oxford, Department of Physics, University of Texas at Austin, ODEN Institute for Computational Engineering and Sciences, University of Texas at Austin

    • Michel Cote

      Universite de Montreal, Université de Montréal, Département de physique, Université de Montréal and RQMP, Montréal, Québec, Canada, Physics and RQMP, Université de Montréal

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

    ORAL

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    Presenters

    • Uthpala Herath

      West Virginia University

    Authors

    • Uthpala Herath

      West Virginia University

    • Pedram Tavadze

      West Virginia University

    • He Xu

      Materials Theory, University of Liege

    • Eric Bousquet

      CESAM QMAT Physique Theorique de Materiaux, University of Liege, Materials Theory, University of Liege

    • Sobhit Singh

      Rutgers, The State University of New Jersey, Department of Physics and Astronomy, Rutgers University, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, USA

    • Reese Boucher

      West Virginia University

    • Logan Lang

      West Virginia University

    • Freddy Farah

      Department of Physics & Astronomy, University of Pennsylvania

    • Francisco Muñoz

      Department of Physics, University of Chile, Departamento de Fìsica, Facultad de Ciencias, Universidad de Chile, Santiago, Chile, University of Chile

    • Aldo H Romero

      West Virginia University

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  • Asymptotic behavior of the exchange-correlation energy density and the Kohn-Sham potential in density functional theory: exact results and strategy for approximations

    ORAL

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    Presenters

    • Eli Kraisler

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

    Authors

    • Eli Kraisler

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

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  • The Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method with periodic boundary conditions

    ORAL

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    Presenters

    • Koblar Jackson

      Central Michigan University, Central Michigan Univ, Physics, Central Michingan University

    Authors

    • Koblar Jackson

      Central Michigan University, Central Michigan Univ, Physics, Central Michingan University

    • Juan E Peralta

      Central Michigan Univ, Central Michigan University

    • Kushantha Withanage

      Central Michigan Univ, Central Michigan University

    • Alexander Johnson

      University of Texas at El Paso, Physics, University of Texas at El Paso

    • Tunna Baruah

      University of Texas at El Paso, Physics, University of Texas, El Paso, Physics, University of Texas at El Paso

    • Dimitrios A Papaconstantopoulos

      Physics, George Mason University

    • John Perdew

      Physics, Temple University, Temple University, Physics, Temple Univesrity, Department of Physics and Department of Chemistry, Temple University, Department of Physics, Temple University

    • Mark Pederson

      Physics, University of Texas at El Paso, Department of Physics, University of Texas at El Paso, University of Texas at El Paso

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  • Self-Interaction Correction in F-Electron Systems

    ORAL

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    Presenters

    • Alexander Johnson

      University of Texas at El Paso, Physics, University of Texas at El Paso

    Authors

    • Alexander Johnson

      University of Texas at El Paso, Physics, University of Texas at El Paso

    • Chandra B Shahi

      Central Michigan University, Central Michigan Univ, University of Texas at El Paso

    • Mark Pederson

      Physics, University of Texas at El Paso, Department of Physics, University of Texas at El Paso, University of Texas at El Paso

    View abstract →

  • Laplacian-level meta-GGA for the exchange-correlation energies of metals

    ORAL

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    Presenters

    • Aaron Kaplan

      Physics, Temple University, Temple University, Department of Physics, Temple University

    Authors

    • Aaron Kaplan

      Physics, Temple University, Temple University, Department of Physics, Temple University

    • John Perdew

      Physics, Temple University, Temple University, Physics, Temple Univesrity, Department of Physics and Department of Chemistry, Temple University, Department of Physics, Temple University

    View abstract →

  • Self-Interaction Corrected Electronic Structure of a Cu-based Molecule using Fermi-Löwdin Orbitals

    ORAL

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    Presenters

    • Anri Karanovich

      Virginia Tech

    Authors

    • Anri Karanovich

      Virginia Tech

    • Yoh Yamamoto

      University of Texas at El Paso, Physics, University of Texas at El Paso

    • Koblar Alan Jackson

      Central Michigan Univ, Physics, Central Michigan University, Department of Physics and Science of Advanced Materials, Central Michigan University, Central Michigan University

    • Kyungwha Park

      Physics, Virginia Tech, Virginia Tech, Department of Physics, Virginia Tech, Blacksburg, Virginia 24061, USA

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  • Accurate molecular geometries in complex excited-state potential energy surfaces with optimally-tuned range-separated hybrids

    ORAL

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    Presenters

    • Bernhard Kretz

      Technical University of Munich

    Authors

    • Bernhard Kretz

      Technical University of Munich

    • David Egger

      Department of Physics, Technical University of Munich, 85748 Garching, Germany, TU Munich, Department of Physics, Technical University of Munich, Department of Physics, Technial University of Munich, Technical University of Munich

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  • An efficient density functional for accurate molecular chemisorption and physisorption on transition metal surfaces

    ORAL

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    Presenters

    • Manish Kothakonda

      Tulane University

    Authors

    • Manish Kothakonda

      Tulane University

    • Ruiqi Zhang

      Tulane Univ, Tulane University

    • Jinliang Ning

      Tulane University, Physics and Engineering Physics, Tulane University

    • James Furness

      Tulane Univ, Tulane University, Physics and Engineering Physics, Tulane University

    • Jianwei Sun

      Tulane Univ, Physics, Tulane U., Tulane, Department of Physics and Engineering Physics, Tulane University, Physics and Engineering Physics, Tulane University, Tulane University, Tulane U.

    View abstract →