4.6 Article

Nonanalyticity of the optimized effective potential with finite basis sets

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PHYSICAL REVIEW A
卷 85, 期 5, 页码 -

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.85.052508

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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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