Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation

T Hahn; S Liebing; J Kortus; Mark R Pederson

doi:10.1063/1.4936777

Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation

J Chem Phys. 2015 Dec 14;143(22):224104. doi: 10.1063/1.4936777.

Authors

T Hahn¹, S Liebing¹, J Kortus¹, Mark R Pederson²

Affiliations

¹ Institute of Theoretical Physics, TU Bergakademie Freiberg, 09596 Freiberg, Germany.
² Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.

PMID: 26671355
DOI: 10.1063/1.4936777

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.

Publication types

Research Support, Non-U.S. Gov't