Can optimized effective potentials be determined uniquely?

So Hirata, Stanislav Ivanov, Ireneusz Grabowski, Rodney J. Bartlett, Kieron Burke, James D. Talman

Research output: Contribution to journalArticle

Abstract

The computational difficulties in the linear-combination-of-atomic-orbital (LCAO) optimized effective potential (OEP) method were addressed. It was proven that in the limit of an infinite basis set, an exchange potential of the OEP method can be uniquely determined up to an additive constant by the OEP equation alone. Hence, evidence was obtained indicating that the said difficulties are primarily due to the incompleteness of the orbital basis set.

Original languageEnglish (US)
Pages (from-to)1635-1649
Number of pages15
JournalJournal of Chemical Physics
Volume115
Issue number4
DOIs
StatePublished - Jul 22 2001
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Hirata, S., Ivanov, S., Grabowski, I., Bartlett, R. J., Burke, K., & Talman, J. D. (2001). Can optimized effective potentials be determined uniquely? Journal of Chemical Physics, 115(4), 1635-1649. https://doi.org/10.1063/1.1381013