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.

Exact‐exchange extension of the local‐spin‐density approximation in atoms. II. The iron series / Baroni, S.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 80:11(1984), pp. 5703-5708. [10.1063/1.446639]

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

Baroni, S.
1984

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.
THE JOURNAL OF CHEMICAL PHYSICS
80
11
5703
5708
Baroni, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11767/12033
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