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
[1] M. G. Medvedev et al., Science, 355, 6320, 49-52, 2017
Presenters
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Kai Trepte
Department of Physics, Central Michigan University, Physics, Central Michigan University
Authors
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Sebastian Schwalbe
Theoretical Physics, TU Bergakademie Freiberg, Theoretical Physics, Technical University Freiberg
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Torsten Hahn
Theoretical Physics, TU Bergakademie Freiberg
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Jens Kortus
Theoretical Physics, TU Bergakademie Freiberg
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Kai Trepte
Department of Physics, Central Michigan University, Physics, Central Michigan University
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Koblar Alan Jackson
Department of Physics and Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI, 48858, Physics, Central Michigan University