Impact of electron-electron cusp on configuration interaction energies

David Prendergast, M. Nolan, Claudia Filippi, Stephen Fahy, J. C. Greer

Research output: Contribution to journalArticlepeer-review

35 Citations (Scopus)

Abstract

The effect of the electron cusp on the convergence of the energy for configuration interaction (CI) wave functions was directly explored. For this purpose, a fictitious electron-electron interaction that does not diverge at electron coalescences and has smooth many-body eigenfunctions was introduced. The observations indicate that the electron cusp is not a limiting factor in calculating correlation effects with configuration interaction methods at the mHartree level of accuracy.

Original languageEnglish
Pages (from-to)1626-1634
Number of pages9
JournalJournal of Chemical Physics
Volume115
Issue number4
DOIs
Publication statusPublished - 22 Jul 2001

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