Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation
- Institute of Theoretical Physics, TU Bergakademie Freiberg, 09596 Freiberg (Germany)
- Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218 (United States)
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.
- OSTI ID:
- 22493300
- Journal Information:
- Journal of Chemical Physics, Vol. 143, Issue 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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