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 journalArticlepeer-review

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

Funding

We are grateful to the NSF for support of this research, partly through the N.U. MateriaIs Research Center. S.T. thanks Jules Moskowitz, Michael Boring and John Wood for useful and incisive comments.

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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