Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 82: Poster Focus Session: Frontiers of Electronic-Structure Theory - Correlated Electron Materials

O 82.2: Poster

Mittwoch, 14. März 2018, 18:15–20:30, Poster A

Fermi-Löwdin orbital self-interaction corrected DFT for molecules — •Jakob Kraus, Sebastian Schwalbe, Torsten Hahn, and Jens Kortus — TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany

One of the more recent methods of addressing the self-interaction error (SIE) in density functional theory (DFT), namely the Fermi-Löwdin orbital self-interaction correction (FLO-SIC [1]), provides significant improvements in total energies, level ordering and ionization potentials [2]. Notably, the generated Fermi-Löwdin orbitals are suspected to hold actual chemical meaning. Furthermore, there is evidence implying that FLO-SIC results allow for an interpretation in terms of the Lewis formulae of common molecules. In this contribution, we deliver FLO-SIC structural formulae of neutral and charged diatomic molecules which, from a chemist’s point of view, do not possess an adequate Lewis formula. Given these results, we propose a FLO-SIC-based bond order scheme.

M. R. Pederson et al., JCP, vol. 140, 121103 (2014)
T. Hahn et al., JCP, vol. 143, 224104 (2015)

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