Exact-exchange extension of the local-spin-density approximation in atoms. II. The iron series
- 1 June 1984
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 80 (11) , 5703-5708
- https://doi.org/10.1063/1.446639
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.Keywords
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