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

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:
; ;  [1] ;  [2]
  1. Institute of Theoretical Physics, TU Bergakademie Freiberg, 09596 Freiberg (Germany)
  2. Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218 (United States)
Publication Date:
OSTI Identifier:
22493300
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; CORRECTIONS; DENSITY; DENSITY FUNCTIONAL METHOD; EIGENVALUES; ELECTRONIC STRUCTURE; ERRORS; MOLECULES; POTENTIALS