Electronic Structure of Quantum Systems I

Presentations

• TBD

  Invited

  March 5, 2019, 2:30 PM – March 5, 2019, 3:06 PM

  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

  March 5, 2019, 3:06 PM – March 5, 2019, 3:42 PM

  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

  View abstract →

• Efficient Implementation of RT-TDDFT on Siesta 4.0

  ORAL

  March 5, 2019, 3:42 PM – March 5, 2019, 3:54 PM

  Presenters

  • Fernando Vila

    • University of Washington

  Authors

  • Fernando Vila

    • University of Washington

  • Marilena Tzavala

    • University of Washington

  • John Rehr

    • University of Washington
    • Physics, University of Washington

  View abstract →

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

  ORAL

  March 5, 2019, 3:54 PM – March 5, 2019, 4:06 PM

  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

  View abstract →

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

  ORAL

  March 5, 2019, 4:06 PM – March 5, 2019, 4:18 PM

  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

  View abstract →

• Enhancing the efficiency of density functionals with a novel iso-orbital indicator

  ORAL

  March 5, 2019, 4:18 PM – March 5, 2019, 4:30 PM

  Presenters

  • James Furness

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

  Authors

  • James Furness

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

  • Jianwei Sun

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

  View abstract →

• WITHDRAWN ABSTRACT

  COFFEE_KLATCH

  March 5, 2019, 4:30 PM – March 5, 2019, 4:42 PM

  View abstract →

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

  ORAL

  March 5, 2019, 4:42 PM – March 5, 2019, 4:54 PM

  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

  View abstract →

• The Jahn-Teller effect in density functional theory

  ORAL

  March 5, 2019, 4:54 PM – March 5, 2019, 5:06 PM

  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

  View abstract →

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

  ORAL

  March 5, 2019, 5:06 PM – March 5, 2019, 5:18 PM

  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

  View abstract →

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

  ORAL

  March 5, 2019, 5:18 PM – March 5, 2019, 5:30 PM

  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 →