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.
REFERENCES
1.
For a review, see W. Kohn and P. Vashista, in Theory of the Inhomogeneous Electron Gas, edited by N. H. March and S. Lundqvist (Plenum, New York, 1983).
2.
For a review, see A. R. Williams and U. von Barth, in Theory of the Inhomogeneous Electron Gas, edited by N. H. March and S. Lundqvist (Plenum, New York, 1983).
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See also:
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13.
The expression “average self‐interaction of the nl shell” indicates the quantity where is the self‐interaction of the (nlm) orbital.
14.
In the case of Co, for instance, the 4s and average 3d self‐interactions are and respectively. The and contributions to the average 3d self‐interaction are 0.59, and respectively. The 3d self‐interaction using a sphericalized orbital density is
15.
16.
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C. E. Moore, Atomic Energy Levels, Natl. Bur. Stand. Spec. Publ. No. 476 (U.S. GPO, Washington, D.C., 1971).
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