Atomic forces in Fermi-Löwdin local orbital self-interaction correction calculations

ORAL

Abstract

We present a derivation of atomic forces for density functional theory calculations with the Perdew-Zunger self-interaction-correction. The forces consist of the Hellmann-Feynman contributions and the Pulay corrections that are required when an atom-centered basis set is used. The method has been incorporated in the FLO-SIC code, which implements the Fermi-Löwdin local orbital (FLO) approach to the self-interaction correction (SIC). We present results of using this method for several small molecules and show that they agree well with corresponding results obtained using finite differences of self-consistent total energies. We also show the results of using the calculated forces to optimize molecular geometries in FLO-SIC.

*This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DE-SC0018331.

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Presenters

  • Koblar Jackson

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University

Authors

  • Koblar Jackson

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University

  • Kai Trepte

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  • Kushantha Withanage

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  • Der-you Kao

    • Physics, University of Maryland-Baltimore County

  • Juan Peralta

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University