DFT and Beyond VI

Presentations

• Steady-State Density Functional Theory for quantum transport and spectral functions

  Invited

  March 3, 2020, 2:30 PM – March 3, 2020, 3:06 PM

  Presenters

  • Gianluca Stefanucci

    • Physics Department, Univ of Roma
    • Physics, University of Rome Tor Vergata

  Authors

  • Gianluca Stefanucci

    • Physics Department, Univ of Roma
    • Physics, University of Rome Tor Vergata

  • Stefan Kurth

    • Departamento de Fiisica de Materiales, Universidad del Pais Vasco UPV/EHU

  • David Jacob

    • Departamento de Fiisica de Materiales, Universidad del Pais Vasco UPV/EHU

  • Nahual Sobrino

    • Departamento de Fiisica de Materiales, Universidad del Pais Vasco UPV/EHU

  View abstract →

• Linearized <i>GW</i> density matrix for molecules

  ORAL

  March 3, 2020, 3:06 PM – March 3, 2020, 3:18 PM

  Presenters

  • Fabien Bruneval

    • Service de Recherches de Métallurgie Physique, CEA-Saclay

  Authors

  • Fabien Bruneval

    • Service de Recherches de Métallurgie Physique, CEA-Saclay

  View abstract →

• Dynamical excitations of charge states in diamond color centers

  ORAL

  March 3, 2020, 3:18 PM – March 3, 2020, 3:30 PM

  Presenters

  • Tatiane Pereira Dos Santos

    • University of Illinois at Urbana-Champaign

  Authors

  • Tatiane Pereira Dos Santos

    • University of Illinois at Urbana-Champaign

  • Andre Schleife

    • University of Illinois Urbana-Champaign
    • Materials Science and Engineering, University of Illinois at Urbana-Champaign
    • University of Illinois at Urbana-Champaign

  View abstract →

• Recent progress in the first-principles quantum Monte Carlo: New algorithms in the all-electron calculations

  ORAL

  March 3, 2020, 3:30 PM – March 3, 2020, 3:42 PM

  Presenters

  • Kosuke Nakano

    • SISSA (International School for Advanced Studies)

  Authors

  • Kosuke Nakano

    • SISSA (International School for Advanced Studies)

  • Ryo Maezono

    • School of Information Science, JAIST
    • JAIST (Japan Advanced Institute of Science and Technology)
    • Japan Adv Inst of Sci and Tech

  • Sandro Sorella

    • International School for Advanced Studies
    • SISSA (International School for Advanced Studies)

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• Thermo-Optical Properties of Organic Verdazyl Biradicals via UV-VIS Spectroscopy

  ORAL

  March 3, 2020, 3:42 PM – March 3, 2020, 3:54 PM

  Presenters

  • Ozge Gunaydin-Sen

    • Department of Chemistry and Biochemistry, Lamar University
    • Lamar University

  Authors

  • Ozge Gunaydin-Sen

    • Department of Chemistry and Biochemistry, Lamar University
    • Lamar University

  • Caitlyn Clark

    • Lamar University

  • Emily Ingram

    • Lamar University

  • David Brook

    • San Jose State University

  View abstract →

• Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms?

  ORAL

  March 3, 2020, 3:54 PM – March 3, 2020, 4:06 PM

  Presenters

  • Biswajit Santra

    • Temple Univ
    • Temple University

  Authors

  • Biswajit Santra

    • Temple Univ
    • Temple University

  • John P. Perdew

    • Temple Univ
    • Temple University
    • Depts. of Physics and Chemistry, Temple University

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• Constrained optimization of Fermi-orbital descriptors

  ORAL

  March 3, 2020, 4:06 PM – March 3, 2020, 4:18 PM

  Presenters

  • Kai Trepte

    • Central Michigan University
    • Physics, Central Michigan University

  Authors

  • Kai Trepte

    • Central Michigan University
    • Physics, Central Michigan University

  • Juan Peralta

    • Physics, Central Michigan University
    • Central Michigan University
    • Central Michigan Univ

  • Koblar Alan Jackson

    • Central Michigan University
    • Physics, Central Michigan University
    • Central Michigan Univ

  View abstract →

• New Algorithms for the Fermi-Löwdin Orbital Self-Interaction Correction Calculations.

  ORAL

  March 3, 2020, 4:18 PM – March 3, 2020, 4:30 PM

  Presenters

  • Kamal Sharkas

    • Central MIchigan University
    • Central Michigan Univ

  Authors

  • Kamal Sharkas

    • Central MIchigan University
    • Central Michigan Univ

  • Juan E Peralta

    • Central MIchigan University
    • Central Michigan Univ

  • Koblar Jackson

    • Central Michigan University
    • Physics, Central Michigan University
    • Central MIchigan University
    • Central Michigan Univ

  View abstract →

• Perdew-Zunger Self-Interaction Correction in Neutral, Protonated, and Deprotonated Water Clusters

  ORAL

  March 3, 2020, 4:30 PM – March 3, 2020, 4:42 PM

  Presenters

  • Kamal Wagle

    • Temple Univ

  Authors

  • Kamal Wagle

    • Temple Univ

  • Biswajit Santra

    • Temple Univ
    • Temple University

  • Kamal Sharkas

    • Central MIchigan University
    • Central Michigan Univ

  • Sharmin Akter

    • Computational Science Program, University of Texas at El Paso
    • University of Texas, El Paso

  • Rajendra R Zope

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

  • Tunna Baruah

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

  • Koblar Jackson

    • Central Michigan University
    • Physics, Central Michigan University
    • Central MIchigan University
    • Central Michigan Univ

  • Juan E Peralta

    • Central MIchigan University
    • Central Michigan Univ

  • John P. Perdew

    • Temple Univ
    • Temple University
    • Depts. of Physics and Chemistry, Temple University

  View abstract →

• Study of water cluster anions using the self-interaction corrected density functional approximations

  ORAL

  March 3, 2020, 4:42 PM – March 3, 2020, 4:54 PM

  Presenters

  • Jorge Vargas

    • University of Texas at El Paso

  Authors

  • Jorge Vargas

    • University of Texas at El Paso

  • Peter Ufondu

    • University of Texas at El Paso

  • Tunna Baruah

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

  • Koblar Alan Jackson

    • Central Michigan University
    • Physics, Central Michigan University
    • Central Michigan Univ

  • Rajendra Zope

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

  View abstract →

• Fermi-Lowdin orbital self-interaction corrections applied to water clusters: Polarizabilities, dipole moments, and ionization energies

  ORAL

  March 3, 2020, 4:54 PM – March 3, 2020, 5:06 PM

  Presenters

  • Sharmin Akter

    • Computational Science Program, University of Texas at El Paso
    • University of Texas, El Paso

  Authors

  • Sharmin Akter

    • Computational Science Program, University of Texas at El Paso
    • University of Texas, El Paso

  • Yoh Yamamoto

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

  • Tunna Baruah

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

  View abstract →