The use of pseudopotentials within local-density formalism calculations for atoms: Some results for the first row

Sid Topiol*, Alex Zunger, M. A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

The use of a pseudopotential to replace the core electron density within electronic structure calculations of Kohn-Sham type is proposed. An heuristic derivation of such a potential is given. Within the local exchange-correlation scheme, the pseudopotential employed is precisely equivalent to solving a frozen-core problem; this is quite different from the situation encountered in using pseudopotentials in Hartree-Fock calculations, where additional approximations are involved. Numerical results for several excited and ionic states of first row atoms are given: the errors due to the frozen core are less than 10-3 hartree.

Original languageEnglish (US)
Pages (from-to)367-373
Number of pages7
JournalChemical Physics Letters
Volume49
Issue number2
DOIs
StatePublished - Jul 15 1977

ASJC Scopus subject areas

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

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