Nonanalyticity of the optimized effective potential with finite basis sets
Other Condensed Matter
2012-06-05 v3 Chemical Physics
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.
Keywords
Cite
@article{arxiv.1107.6007,
title = {Nonanalyticity of the optimized effective potential with finite basis sets},
author = {Nikitas I. Gidopoulos and Nektarios N. Lathiotakis},
journal= {arXiv preprint arXiv:1107.6007},
year = {2012}
}