A stationary property of the APSG wave function

Tamás Zoboki, Péter R. Surján

Research output: Contribution to journalReview article

1 Citation (Scopus)

Abstract

The method of antisymmetrized product of strongly orthogonal geminals (APSG) emerges by optimizing the one-electron functions used to construct two-electron functions (geminals), the latter being expanded (with coefficients selected variationally) in mutually exclusive subspaces of the former ones. Accordingly, EAPSG is stationary with respect to the expansion coefficients and to unitary transformations of the one-electron orbitals. We show that the APSG energy is also stationary to the unitary transformation of identical geminals. For non-identical geminals, this statement holds only approximately.

Original languageEnglish
Pages (from-to)1217-1225
Number of pages9
JournalJournal of Mathematical Chemistry
Volume49
Issue number7
DOIs
Publication statusPublished - Aug 1 2011

    Fingerprint

Keywords

  • APSG wave function
  • Geminal
  • Stationarity
  • Unitary transformation

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

Cite this