An improved self-interaction-corrected local spin density functional for atoms

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Abstract
The application of the self‐interaction‐corrected local spin density approximation (SIC‐LSDA) to atoms is reexamined. It is shown that a more careful application of the central‐field approximation results in a modified functional which yields accurate total energies, correlation energies, and, in the ‘‘exchange‐only’’ (X‐O) version, exchange energies in good agreement with Hartree–Fock (HF) values. It is also shown that the X‐O version of the earlier SIC‐LSDA functional yields total energies in close agreement with experiment for second‐row atoms. The proposed modification removes this tendency of the X‐O functional to mimic a correlated functional.