Constraining density functional approximations to yield self-interaction free potentials

Gidopoulos, N.I.; Lathiotakis, N.N.

doi:10.1063/1.4728156

Constraining density functional approximations to yield self-interaction free potentials

Gidopoulos, N.I.; Lathiotakis, N.N.

Authors

Dr Nikitas Gidopoulos nikitas.gidopoulos@durham.ac.uk
Associate Professor

N.N. Lathiotakis

Abstract

Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local potential, under constraints for the effective potential that guarantee it is free from SI errors and consequently asymptotically correct. More specifically, we constrain the Hartree, exchange and correlation potential to be the electrostatic potential of a non-negative effective repulsive density of N − 1 electrons. In this way, the optimal effective potentials exhibit the correct asymptotic decay, resulting in significantly improved one-electron properties.

Citation

Gidopoulos, N., & Lathiotakis, N. (2012). Constraining density functional approximations to yield self-interaction free potentials. The Journal of Chemical Physics, 136(22), Article 224109. https://doi.org/10.1063/1.4728156

Journal Article Type	Article
Publication Date	Jun 14, 2012
Deposit Date	May 14, 2013
Publicly Available Date	Oct 15, 2014
Journal	Journal of Chemical Physics
Print ISSN	0021-9606
Electronic ISSN	1089-7690
Publisher	American Institute of Physics
Peer Reviewed	Peer Reviewed
Volume	136
Issue	22
Article Number	224109
DOI	https://doi.org/10.1063/1.4728156

Files

Published Journal Article (530 Kb)
PDF

Copyright Statement
© 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Gidopoulos, Nikitas I. and Lathiotakis, Nektarios N. (2012) 'Constraining density functional approximations to yield self-interaction free potentials.', Journal of Chemical Physics, 136, 224109 and may be found at http://dx.doi.org/10.1063/1.4728156.