Nonanalyticity of the optimized effective potential with finite basis sets

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

doi:10.1103/physreva.85.052508

Nonanalyticity of the optimized effective potential with finite basis sets

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

Authors

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

N.N. Lathiotakis

Abstract

We show that the finite-basis optimized effective potential (OEP) equations exhibit previously unknown singular behavior. Imposing continuity, we derive new well-behaved finite-basis-set OEP equations that determine OEP for any orbital and any large enough potential basis sets and which adopt an analytic solution via matrix inversion.

Citation

Gidopoulos, N., & Lathiotakis, N. (2012). Nonanalyticity of the optimized effective potential with finite basis sets. Physical Review A, 85(5), Article 052508. https://doi.org/10.1103/physreva.85.052508

Journal Article Type	Article
Publication Date	May 22, 2012
Deposit Date	May 14, 2013
Publicly Available Date	Oct 8, 2014
Journal	Physical Review A
Print ISSN	1050-2947
Electronic ISSN	1094-1622
Publisher	American Physical Society
Peer Reviewed	Peer Reviewed
Volume	85
Issue	5
Article Number	052508
DOI	https://doi.org/10.1103/physreva.85.052508