Dr Nikitas Gidopoulos nikitas.gidopoulos@durham.ac.uk
Associate Professor
Constraining density functional approximations to yield self-interaction free potentials
Gidopoulos, N.I.; Lathiotakis, N.N.
Authors
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.
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 |
Public URL | https://durham-repository.worktribe.com/output/1476109 |
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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.
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