DFT and Beyond II

Presentations

• On the Constrained Search-Coordinate Scaling Formulations in DFT

  Invited

  March 2, 2020, 11:15 AM – March 2, 2020, 11:51 AM

  Presenters

  • Mel Levy

    • Chemistry and Quantum Theory, Tulane University

  Authors

  • Mel Levy

    • Chemistry and Quantum Theory, Tulane University

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• Essential difference between the machine learning and artificial Kohn-Sham potentials

  ORAL

  March 2, 2020, 11:51 AM – March 2, 2020, 12:03 PM

  Presenters

  • Ryo Nagai

    • Department of Physics, The University of Tokyo

  Authors

  • Ryo Nagai

    • Department of Physics, The University of Tokyo

  • Kieron Burke

    • University of California, Irvine
    • Departments of Physics and Astronomy and of Chemistry, University of California, Irvine

  • Ryosuke Akashi

    • University of Tokyo
    • Department of Physics, The University of Tokyo

  • Osamu Sugino

    • Department of Physics, The University of Tokyo

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• Machine learning accurate exchange and correlation functionals of the electronic density

  ORAL

  March 2, 2020, 12:03 PM – March 2, 2020, 12:15 PM

  Presenters

  • Sebastian Dick

    • State Univ of NY - Stony Brook

  Authors

  • Sebastian Dick

    • State Univ of NY - Stony Brook

  • Marivi Fernandez Serra

    • State Univ of NY - Stony Brook
    • Physics & Astronomy, Stony Brook University
    • Department of Physics and Astronomy, and Institute for Advanced Computational Science, Stony Brook University

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• Constrained Machine Learning de-orbitalization of meta-GGA exchange-correlation functionals

  ORAL

  March 2, 2020, 12:15 PM – March 2, 2020, 12:27 PM

  Presenters

  • Kanun Pokharel

    • Tulane Univ

  Authors

  • Kanun Pokharel

    • Tulane Univ

  • James Furness

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

  • Jianwei Sun

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

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• Semiclassical Approximation to Sums of Eigenvalues with Application to DFT

  ORAL

  March 2, 2020, 12:27 PM – March 2, 2020, 12:39 PM

  Presenters

  • Pavel Okun

    • University of California, Irvine

  Authors

  • Pavel Okun

    • University of California, Irvine

  • Kieron Burke

    • University of California, Irvine
    • Departments of Physics and Astronomy and of Chemistry, University of California, Irvine

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• Progress in the Development of Advanced Temperature-Dependent Free-Energy Density Functionals Beyond the Generalized Gradient Approximation

  ORAL

  March 2, 2020, 12:39 PM – March 2, 2020, 12:51 PM

  Presenters

  • Deyan Mihaylov

    • Laboratory for Laser Energetics, University of Rochester

  Authors

  • Deyan Mihaylov

    • Laboratory for Laser Energetics, University of Rochester

  • Brenda McLellan

    • Laboratory for Laser Energetics, University of Rochester

  • Valentin V Karasiev

    • Laboratory for Laser Energetics, University of Rochester

  • Suxing Hu

    • Laboratory for Laser Energetics, University of Rochester, NY
    • Laboratory for Laser Energetics, University of Rochester

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• Symmetry-Breaking Polymorphous Descriptions for Correlated Materials without Interelectronic <i>U</i>

  ORAL

  March 2, 2020, 12:51 PM – March 2, 2020, 1:03 PM

  Presenters

  • Jianwei Sun

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

  Authors

  • Yubo Zhang

    • Tulane University
    • Tulane Univ

  • James Furness

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

  • Ruiqi Zhang

    • Tulane Univ
    • Tulane University

  • Zhi Wang

    • University of Colorado, Boulder
    • university of colorado

  • Alex Zunger

    • University of Colorado, Boulder
    • University of Colorado Boulder
    • university of colorado

  • Jianwei Sun

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

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• A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

  ORAL

  March 2, 2020, 1:03 PM – March 2, 2020, 1:15 PM

  Presenters

  • 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

  Authors

  • 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

  • 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

  • Carlos Diaz

    • Physics, University of Texas at El Paso
    • 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

  • 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

  • Biswajit Santra

    • Temple Univ
    • Temple University

  • John P. Perdew

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

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• Kohn-Sham effective potentials from FLOSIC using Ryabinkin-Kohut-Staroverov method

  ORAL

  March 2, 2020, 1:15 PM – March 2, 2020, 1:27 PM

  Presenters

  • Carlos Diaz

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

  Authors

  • Carlos Diaz

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

  • Luis Basurto

    • 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

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• Performance of scaled self-interaction correction to semilocal functionals

  ORAL

  March 2, 2020, 1:27 PM – March 2, 2020, 1:39 PM

  Presenters

  • Puskar Bhattarai

    • Temple Univ

  Authors

  • Puskar Bhattarai

    • Temple Univ

  • Chandra Shahi

    • Temple Univ

  • Kamal Wagle

    • Temple Univ

  • Biswajit Santra

    • Temple Univ
    • Temple University

  • John P. Perdew

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

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