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

Sid Topiol; Alex Zunger; Mark A Ratner

doi:10.1016/0009-2614(77)80607-6

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

Sid Topiol, Alex Zunger, Mark A Ratner

Northwestern University

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	367-373
Number of pages	7
Journal	Chemical Physics Letters
Volume	49
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(77)80607-6
Publication status	Published - Jul 15 1977

ASJC Scopus subject areas

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

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AU - Ratner, Mark A

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AB - 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.

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