Is self-interaction corrected density functional theory straying from the path toward the exact functional?

POSTER

Abstract

As recently pointed out [1] higher rung functionals (e.g. MGGA or hybrids) may deliver a better description of the total energy but not necessarily a better description of the density for the calculated systems. We present an additional perspective to this discussion and present the performance of self-interaction corrected densities for LDA, GGA and MGGA rungs of density functionals for an extended benchmark set considering atoms, molecules and stretched bond situations.

[1] M. G. Medvedev et al., Science, 355, 6320, 49-52, 2017

Presenters

  • Kai Trepte

    • Department of Physics, Central Michigan University
    • Physics, Central Michigan University

Authors

  • Sebastian Schwalbe

    • Theoretical Physics, TU Bergakademie Freiberg
    • Theoretical Physics, Technical University Freiberg

  • Torsten Hahn

    • Theoretical Physics, TU Bergakademie Freiberg

  • Jens Kortus

    • Theoretical Physics, TU Bergakademie Freiberg

  • Kai Trepte

    • Department of Physics, Central Michigan University
    • Physics, Central Michigan University

  • Koblar Alan Jackson

    • Department of Physics and Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI, 48858
    • Physics, Central Michigan University