Accurate numerical determination of Kohn-Sham potentials from electronic densities: I. Two-electron systems

Michael E. Mura, Peter J. Knowles, Christopher A. Reynolds

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

The extraction of the true Kohn-Sham exchange-correlation potential from near-exact electronic densities is demonstrated, with particular reference to the two-electron systems He and H2. It is shown that if the reference density is obtained from a standard configuration interaction calculation, very large orbital basis sets are required to obtain convergence in the resulting exchange-correlation potential. The correlation contribution to molecular bonding is analysed in terms of contributions from the potential in different regions of real space.

Original languageEnglish
Pages (from-to)9659-9667
Number of pages9
JournalJournal of Chemical Physics
Volume106
Issue number23
DOIs
Publication statusPublished - 15 Jun 1997
Externally publishedYes

ASJC Scopus subject areas

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

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