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Extension of the local-spin-density exchange-correlation approximation to multiplet states

Summary

We investigate a simple generalization of the local-spin-density exchange-correlation approximation of density-functional theory from single to multi-determinantal states. The method is explicitly spin independent and trivially preserves multiplet spin degeneracies. Tests on multiplet splittings in a variety of low-lying configurations of first-row atoms and ions are presented.

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Becke, A.D., Savin, A. & Stoll, H. Extension of the local-spin-density exchange-correlation approximation to multiplet states. Theoret. Chim. Acta 91, 147–156 (1995). https://doi.org/10.1007/BF01114982

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Key words

  • Density-functional theory
  • Multiplets