APS Logo

Density Functional Theory and Beyond I

FOCUS · F01 · ID: 47585

Presentations

  • Density-Corrected SCAN Meta-GGA*

    ORAL · Invited

    –

    Presenters

    • John P Perdew

      Temple University, Departments of Physics and Chemistry, Temple U., Philadelphia, PA 19122

    Authors

    • John P Perdew

      Temple University, Departments of Physics and Chemistry, Temple U., Philadelphia, PA 19122

    • Francesco Paesani

      Department of Chemistry and Biochemistry, U. of California, San Diego, La Jolla, CA 92093

    • Saswata Dasgupta

      Department of Chemistry and Biochemistry, U. of California, San Diego, La Jolla, CA 92093

    • Eleftherios Lambros

      Department of Chemistry and Biochemistry, U. of California, San Diego, La Jolla, CA 92093

    View abstract →

  • Testing the r<sup>2</sup>SCAN density functional for the thermodynamical stability of solids with and without the van der Waals correction

    ORAL

    –

    Presenters

    • Manish Kothakonda

      Tulane University

    Authors

    • Manish Kothakonda

      Tulane University

    • Aaron D Kaplan

      Temple University

    • Eric B Isaacs

      Northwestern University

    • Christopher Bartel

      University of California, Berkeley

    • James W Furness

      Tulane Univ, Tulane University

    • Jinliang Ning

      Tulane University

    • John P Perdew

      Temple University, Departments of Physics and Chemistry, Temple U., Philadelphia, PA 19122

    • Christopher M Wolverton

      Northwestern University

    • Jianwei Sun

      Tulane Univ, Tulane University, Tulane

    View abstract →

  • FLO-SIC &amp; F-Electron Systems

    ORAL

    –

    Presenters

    • Alexander I Johnson

      University of Texas at El Paso

    Authors

    • Alexander I Johnson

      University of Texas at El Paso

    • Mark R Pederson

      University of Texas at El Paso

    View abstract →

  • The Fermi-Löwdin self-interaction correction for spin transition systems

    ORAL

    –

    Publication: [1] S. Song et al. J. Chem Theo. Comp. 14, 2304 (2018)<br>[2] D. Mejia-Rodriguez, S.B. Trickey, J. Phys. Chem. A 124, 9889 (2020)<br>[3] M.R. Pederson, A. Ruzsinszky, J.P. Perdew, J. Chem. Phys 140, 121103 (2014)

    Presenters

    • Shiqi Ruan

      Temple University

    Authors

    • Shiqi Ruan

      Temple University

    • Koblar A Jackson

      Central Michigan Univ

    • Juan E Peralta

      Central Michigan Univ

    • Adrienn Ruzsinszky

      Temple University

    View abstract →

  • Complex Fermi-Löwdin orbitals for Perdew-Zunger self-interaction correction

    ORAL

    –

    Presenters

    • Kushantha Withanage

      Central Michigan Univ, University of Texas El Paso, The university of Texas at El paso

    Authors

    • Kushantha Withanage

      Central Michigan Univ, University of Texas El Paso, The university of Texas at El paso

    • Alexander I Johnson

      University of Texas at El Paso

    • Koblar A Jackson

      Central Michigan Univ

    • Mark R Pederson

      University of Texas at El Paso

    View abstract →

  • Lobedness, complex orbitals, and the self-interaction energies of multiple bonds

    ORAL

    –

    Presenters

    • Puskar Bhattarai

      Central Michigan University

    Authors

    • Puskar Bhattarai

      Central Michigan University

    • Kushantha Withanage

      Central Michigan Univ, University of Texas El Paso, The university of Texas at El paso

    • Juan E Peralta

      Central Michigan Univ

    • Mark R Pederson

      University of Texas at El Paso

    • Koblar A Jackson

      Central Michigan Univ

    • John P Perdew

      Temple University, Departments of Physics and Chemistry, Temple U., Philadelphia, PA 19122

    View abstract →

  • Chemical bonding theories as guides for self-interaction corrections

    ORAL

    –

    Publication: K. Trepte et. al, arXiv:2109.08199 [physics.comp-ph] (2021)

    Presenters

    • Kai Trepte

      Stanford University

    Authors

    • Kai Trepte

      Stanford University

    • Sebastian Schwalbe

      TU Bergakademie Freiberg

    • Simon Liebing

      Joint Institute for Nuclear Research Dubna

    • Wanja T Schulze

      TU Bergakademie Freiberg

    • Jens Kortus

      TU Bergakademie Freiberg

    • Hemanadhan Myneni

      Science Institute and Faculty of Physical Sciences, University of Iceland

    • Aleksei Ivanov

      Science Institute and Faculty of Physical Sciences, University of Iceland

    • Susi Lehtola

      Virginia Tech

    View abstract →