The use of pseudopotentials within local-density formalism calculations for atoms

Some results for the first row

Sid Topiol, Alex Zunger, Mark A Ratner

Research output: Contribution to journalArticle

25 Citations (Scopus)

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
Pages (from-to)367-373
Number of pages7
JournalChemical Physics Letters
Volume49
Issue number2
DOIs
Publication statusPublished - Jul 15 1977

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pseudopotentials
formalism
Atoms
Electronic structure
Carrier concentration
atoms
derivation
electronic structure
approximation
excitation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

The use of pseudopotentials within local-density formalism calculations for atoms : Some results for the first row. / Topiol, Sid; Zunger, Alex; Ratner, Mark A.

In: Chemical Physics Letters, Vol. 49, No. 2, 15.07.1977, p. 367-373.

Research output: Contribution to journalArticle

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