Electronic Structure of Quantum Systems I

FOCUS · H31

Presentations

  • TBD

    Invited

    –

    Presenters

    • Coen de Graf

      ICREA

    Authors

    • Coen de Graf

      ICREA

    View abstract →

  • Improving the prediction of magnetic interactions from DFT methods: Non-collinear magnetization and self-interaction

    Invited

    –

    Presenters

    • Juan Peralta

      Central Michigan University, Department of Physics, Central Michigan University

    Authors

    • Juan Peralta

      Central Michigan University, Department of Physics, Central Michigan University

    • Rajendra Joshi

      Department of Physics, Central Michigan University, Department of Physics and Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI, 48858

    • Kai Trepte

      Department of Physics, Central Michigan University, Physics, Central Michigan University

    • Koblar Jackson

      Central Michigan University, Department of Physics, Central Michigan University

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  • Performance of Generalized Gradient Approximations with Nearly Correct Asymptotic Potentials on Molecular and Solid-State Properties

    ORAL

    –

    Presenters

    • Alberto Vela

      Departamento de Química, Centro de Investigación y de Estudios Avanzados, Center for Research and Advanced Studies of the National Polytechnic Institute, Department of Chemistry, Cinvestav

    Authors

    • Alberto Vela

      Departamento de Química, Centro de Investigación y de Estudios Avanzados, Center for Research and Advanced Studies of the National Polytechnic Institute, Department of Chemistry, Cinvestav

    • Angel Albavera-Mata

      Department of Chemistry, Cinvestav

    • Karla Botello Mancilla

      Escuela Superior de Ingeniería Química e Industrias Extractivas, Instituto Politécnico Nacional, Escuela Superior de Ingeniería Química e Industrias Extractivas, IPN

    • Javier Carmona-Espindola

      Department of Chemistry, UAM-Iztapalapa

    • Sam B Trickey

      University of Florida, Quantum Theory Project, Department of Physics and Department of Chemistry, University of Florida

    • Jose L Gazquez

      Departamento de Química, Universidad Autónoma Metropolitana, Department of Chemistry, UAM-Iztapalapa

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  • Ionization potentials and static dipole polarizabilities of polyacenes using Fermi-Lowdin self-interaction corrected density functional approximation

    ORAL

    –

    Presenters

    • Tunna Baruah

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

    Authors

    • Sharmin Akter

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

    • Yoh Yamamoto

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

    • Luis Basurto

      University of Texas, El Paso

    • Tunna Baruah

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

    • Rajendra Zope

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

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  • Gapping of MnO, FeO, CoO, and NiO Mott insulators by SCAN without U

    ORAL

    –

    Presenters

    • Jianwei Sun

      Tulane University, Department of Physics and Engineering Physics, Tulane University

    Authors

    • Yubo Zhang

      Tulane, Tulane University

    • Zhi Wang

      Renewable and Sustainable Energy Institute, Univ of Colorado - Boulder, RASEI, University of Colorado, Boulder.

    • Alex Zunger

      University of Colorado Boulder, RASEI, University of Colorado, Boulder, US, RASEI, University of Colorado, Boulder., University of Colorado, Boulder

    • Jianwei Sun

      Tulane University, Department of Physics and Engineering Physics, Tulane University

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  • The Jahn-Teller effect in density functional theory

    ORAL

    –

    Presenters

    • Mark Palenik

      United States Naval Research Laboratory

    Authors

    • Mark Palenik

      United States Naval Research Laboratory

    • Brett Igor Dunlap

      United States Naval Research Laboratory

    • Daniel Gunlycke

      United States Naval Research Laboratory

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  • Self-interaction corrected dipole polarizabilites of free atoms and their ions

    ORAL

    –

    Presenters

    • Kushantha Pradeep Kumara Withanage

      Central Michigan University

    Authors

    • Kushantha Pradeep Kumara Withanage

      Central Michigan University

    • Sharmin Akter

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

    • Chandra Shahi

      Physics, Temple University

    • Tunna Baruah

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

    • Rajendra R Zope

      Physics, University of Texas, El Paso

    • John P Perdew

      Temple University, Physics, Temple University

    • Juan Peralta

      Central Michigan University, Department of Physics, Central Michigan University

    • Koblar Jackson

      Central Michigan University, Department of Physics, Central Michigan University

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  • Performance of the Fermi-Lowdin Self-Interaction Correction Method in Combination with meta-GGA Functionals

    ORAL

    –

    Presenters

    • Yoh Yamamoto

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

    Authors

    • Yoh Yamamoto

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

    • Carlos Manuel Diaz

      Physics, University of Texas at El Paso

    • Rajendra Zope

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

    • Tunna Baruah

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

    View abstract →