Pseudospectral full configuration interaction

Todd J. Martinez, Aseem Mehta, Emily A. Carter

Research output: Contribution to journalArticle

34 Scopus citations

Abstract

A pseudospectral formulation of the full configuration interaction method is presented in this paper. This represents the first application of the pseudospectral approximation to configuration interaction expansions. It is shown that a formal scaling advantage of n, the number of molecular orbital basis functions, is achieved. The spectral and pseudospectral total energies obtained for a series of first-row atoms and ions are compared. The relative operation counts of the spectral and pseudospectral methods are also discussed in this paper. Finally, two hybrid spectral/pseudospectral approximations that vastly improve the accuracy of the pseudospectral total energies are presented.

Original languageEnglish (US)
Pages (from-to)1876-1880
Number of pages5
JournalThe Journal of chemical physics
Volume97
Issue number3
DOIs
StatePublished - Jan 1 1992
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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