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arXiv · 1107.6007

Nonanalyticity of the optimized effective potential with finite basis sets

Nikitas I. Gidopoulos·Nektarios N. Lathiotakis
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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.

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Nikitas I. Gidopoulos, Nektarios N. Lathiotakis. 2012-06-03. Nonanalyticity of the optimized effective potential with finite basis sets. https://doi.org/10.1103/physreva.85.052508

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