Löwdin’s bracketing function revisited

A. Szabados, Zsuzsanna Tóth

Research output: Contribution to journalArticle

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 - Jan 1 2014

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Eigenvalue
Resolvent Operator
Resolvent
Variational Principle
Electron
Lower bound
Electrons
Approximation
Energy

Keywords

  • Bracketing function
  • CEPA0
  • Eckart inequality
  • Lower bound
  • Resolvent
  • Variation principle

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

Cite this

Löwdin’s bracketing function revisited. / Szabados, A.; Tóth, Zsuzsanna.

In: Journal of Mathematical Chemistry, Vol. 52, No. 8, 01.01.2014, p. 2210-2221.

Research output: Contribution to journalArticle

Szabados, A. ; Tóth, Zsuzsanna. / Löwdin’s bracketing function revisited. In: Journal of Mathematical Chemistry. 2014 ; Vol. 52, No. 8. pp. 2210-2221.
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