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Exact‐exchange extension of the local‐spin‐density approximation in atoms. II. The iron series

Baroni, S.
1984
  • journal article

Periodico
THE JOURNAL OF CHEMICAL PHYSICS
Abstract
s‐d interconfigurational energies, s‐spin flip energies, and ionization potentials for atoms in the first transition series are calculated within a local‐spin‐density scheme, where the exchange is treated exactly. The results so obtained are in better agreement with experiments than those obtained by the Hartree–Fock (HF) or local‐spin‐density approximations (LSDA), while they are of the same quality as those obtained by the self‐interaction‐corrected (SIC) version of the LSDA. The merits of the proposed scheme with respect to the other mentioned approximations are discussed in detail.
DOI
10.1063/1.446639
WOS
WOS:A1984SV51900048
Archivio
http://hdl.handle.net/20.500.11767/12033
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-0005562888
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  • Settore FIS/03 - Fisi...

Scopus© citazioni
25
Data di acquisizione
Jun 2, 2022
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Data di acquisizione
Apr 19, 2024
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