Derivation and application of an accurate Kohn-Sham potential with integer discontinuity

A new expression for the Kohn-Sham (KS) spin polarized exchange-only potential is derived and is shown to closely approximate the exact numerical results for atoms as well as exhibit the necessary integer discontinuity. The generalization of our results for any assumed exchange-correlation functiona...

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Bibliographic Details
Published in:Physics letters. A 1990-05, Vol.146 (5), p.256-260
Main Authors: Krieger, J.B., Li, Yan, Iafrate, G.J.
Format: Article
Language:English
Subjects:
Classical and quantum physics: mechanics and fields
Exact sciences and technology
Physics
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Summary:A new expression for the Kohn-Sham (KS) spin polarized exchange-only potential is derived and is shown to closely approximate the exact numerical results for atoms as well as exhibit the necessary integer discontinuity. The generalization of our results for any assumed exchange-correlation functional, E xc[{ ψ iσ }], is also presented.
ISSN:0375-9601
1873-2429
DOI:10.1016/0375-9601(90)90975-T