Variational expectation values and perturbation theory corrections

M. Cohen*, R. P. McEachran, Anne Rotenberg

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

The relationship between the Delves variational procedure for calculating expectation values and Dalgarno's perturbation method based on an interchange theorem are investigated in general. Calculations on model one-electron systems suggest that direct calculation of non-variational expectation values may yield more accurate results with less computational effort than either the variational or the perturbation method.

Original languageEnglish
Pages (from-to)14-20
Number of pages7
JournalChemical Physics Letters
Volume25
Issue number1
DOIs
StatePublished - 1 Mar 1974
Externally publishedYes

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