DFT and Beyond I

Presentations

• The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory

  Invited

  March 2, 2020, 8:00 AM – March 2, 2020, 8:36 AM

  Presenters

  • John P. Perdew

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

  Authors

  • John P. Perdew

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

  View abstract →

• Assessment of DFAs in predicting the magnetization of transition metal solids

  ORAL

  March 2, 2020, 8:36 AM – March 2, 2020, 8:48 AM

  Presenters

  • Alberto Vela

    • CINVESTAV-IPN

  Authors

  • Alberto Vela

    • CINVESTAV-IPN

  • Karla A Botello Mancilla

    • ESIQIE, IPN

  • Angel M Albavera Mata

    • CINVESTAV-IPN

  • Samuel Trickey

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

  • Jose L Gazquez

    • Chemistry, UAM-Iztapalapa

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• The Importance of Smoothness with Exact Constraints in Functional Design

  ORAL

  March 2, 2020, 8:48 AM – March 2, 2020, 9:00 AM

  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

    • Temple University

  • John P. Perdew

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

  • Jianwei Sun

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

  View abstract →

• Analysis of over-magnetization of elemental transition metal solids from the SCAN and three related density functionals.

  ORAL

  March 2, 2020, 9:00 AM – March 2, 2020, 9:12 AM

  Presenters

  • Daniel Mejia-Rodriguez

    • University of Florida

  Authors

  • Daniel Mejia-Rodriguez

    • University of Florida

  • Sam Trickey

    • University of Florida

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• Failure of the SCAN functional for itinerant magnets and the reasons

  ORAL

  March 2, 2020, 9:12 AM – March 2, 2020, 9:24 AM

  Presenters

  • David Singh

    • Univ of Missouri - Columbia
    • University of Missouri
    • Physics, The University of Missouri
    • Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211-7010, USA

  Authors

  • David Singh

    • Univ of Missouri - Columbia
    • University of Missouri
    • Physics, The University of Missouri
    • Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211-7010, USA

  • Yuhao Fu

    • University of Missouri
    • Univ of Missouri - Columbia
    • Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211-7010, USA

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• Assessment of SCAN and regularized SCAN functional with and without self-interaction correction

  ORAL

  March 2, 2020, 9:24 AM – March 2, 2020, 9:36 AM

  Presenters

  • Alan Salcedo

    • University of Texas at El Paso

  Authors

  • Alan Salcedo

    • 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

  • 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

  • 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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• Systematizing Approximate Density Functional Design

  ORAL

  March 2, 2020, 9:36 AM – March 2, 2020, 9:48 AM

  Presenters

  • Aaron Kaplan

    • Temple University

  Authors

  • Aaron Kaplan

    • Temple University

  • James Furness

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

  • Jianwei Sun

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

  • John P. Perdew

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

  View abstract →

• Evaluating exchange correlation performance on structural prediction from GGA to metaGGA

  ORAL

  March 2, 2020, 9:48 AM – March 2, 2020, 10:00 AM

  Presenters

  • Pedram Tavadze

    • West Virginia Univ
    • Physics and Astronomy, West Virginia University
    • Department of Physics, West Virginia University

  Authors

  • Pedram Tavadze

    • West Virginia Univ
    • Physics and Astronomy, West Virginia University
    • Department of Physics, West Virginia University

  • Matthieu J Verstraete

    • Department of Physics, Université de Liège

  • Aldo H Romero

    • Department of Physics and Astronomy, West Virginia University
    • Physics and Astronomy, West Virginia University
    • Department of Physics, West Virginia University

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• Single Hamiltonian for self-interaction corrected DFT with Fermi-Lowdin orbitals

  ORAL

  March 2, 2020, 10:00 AM – March 2, 2020, 10:12 AM

  Presenters

  • 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

  Authors

  • 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

  • Mark Pederson

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

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• Self-interaction correction and dielectric properties of molecules

  ORAL

  March 2, 2020, 10:12 AM – March 2, 2020, 10:24 AM

  Presenters

  • Kushantha Withanage

    • Central Michigan Univ

  Authors

  • Kushantha Withanage

    • Central Michigan Univ

  • Alexander I Johnson

    • Central Michigan Univ

  • Juan Peralta

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

  • 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

  • Koblar Alan Jackson

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

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• Fermi-Löwdin self-interaction correction for ground and excited states

  ORAL

  March 2, 2020, 10:24 AM – March 2, 2020, 10:36 AM

  Presenters

  • Santosh Adhikari

    • Temple Univ
    • Department of Physics, Temple University

  Authors

  • Santosh Adhikari

    • Temple Univ
    • Department of Physics, Temple University

  • Rajendra R Zope

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

  • Carlos Diaz

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

  • Adrienn Ruzsinszky

    • Temple Univ
    • Department of Physics, Temple University

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• Assisting the performance of self-interaction-corrected SCAN meta-GGA functional using an orbital scaling approach

  ORAL

  March 2, 2020, 10:36 AM – March 2, 2020, 10:48 AM

  Presenters

  • 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

  Authors

  • 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 →