Non-analyticity of the optimized effective potential with finite basis sets

Details Non-analyticity of the optimized effective potential with finite basis sets Non-analyticity of the optimized effective potential with finite basis sets

2011-07-29

arxiv.org/abs/1107.6007v2

Physics

Condensed Matter

Other Condensed Matter

Scientific paper

We show that the finite-basis optimized effective potential (OEP) equations
exhibit previously unknown singular behaviour. 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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