title: Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation.
abstract: The correction of the self-interaction error that is inherent to all standard density functional theory calculations is an object of increasing interest. In this article, we apply the very recently developed Fermi-orbital based approach for the self-interaction correction [M. R. Pederson et al., J. Chem. Phys. 140, 121103 (2014) and M. R. Pederson, J. Chem. Phys. 142, 064112 (2015)] to a set of different molecular systems. Our study covers systems ranging from simple diatomic to large organic molecules. We focus our analysis on the direct estimation of the ionization potential from orbital eigenvalues. Further, we show that the Fermi orbital positions in structurally similar molecules appear to be transferable.
authors.affiliation: Institute of Theoretical Physics, TU Bergakademie Freiberg, 09596 Freiberg, Germany.
authors.forename: T
authors.initials: T
authors.lastname: Hahn
authors.affiliation: Institute of Theoretical Physics, TU Bergakademie Freiberg, 09596 Freiberg, Germany.
authors.forename: S
authors.initials: S
authors.lastname: Liebing
authors.affiliation: Institute of Theoretical Physics, TU Bergakademie Freiberg, 09596 Freiberg, Germany.
authors.forename: J
authors.initials: J
authors.lastname: Kortus
authors.affiliation: Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.
authors.forename: Mark R
authors.initials: MR
authors.lastname: Pederson