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DFT and Beyond I

FOCUS · A58 · ID: 352853

Presentations

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

    ORAL

    –

    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

    View abstract →

  • The Importance of Smoothness with Exact Constraints in Functional Design

    ORAL

    –

    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 →

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

    ORAL

    –

    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

    View abstract →

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

    ORAL

    –

    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

    View abstract →

  • Systematizing Approximate Density Functional Design

    ORAL

    –

    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

    –

    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

    View abstract →

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

    ORAL

    –

    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

    View abstract →

  • Self-interaction correction and dielectric properties of molecules

    ORAL

    –

    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

    View abstract →

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

    ORAL

    –

    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

    View abstract →

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

    ORAL

    –

    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 →