Löwdin’s bracketing function revisited

Ágnes Szabados, Zsuzsanna Tóth

Research output: Article

1 Citation (Scopus)

Abstract

A variational principle is formulated for Löwdin’s bracketing function. Setting the bracketing function stationary leads to the eigenvalue equation of the resolvent operator.An Eckart-type inequality is derived for thewavefunction optimized this way. A linearized approximation of the resolvent eigenvalue equation—reminiscent of the simplest coupled electron pair (CEPA0) treatment—is examined.We prove that the asymmetric energy formula of the resulting approximate function is a strict lower bound.

Original languageEnglish
Pages (from-to)2210-2221
Number of pages12
JournalJournal of Mathematical Chemistry
Volume52
Issue number8
DOIs
Publication statusPublished - 2014

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

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