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Structure of the optimized effective Kohn—Sham exchange potential and its gradient approximations

✍ Scribed by Oleg Gritsenko; Robert van Leeuwen; Evert Jan Baerends

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
880 KB
Volume
57
Category
Article
ISSN
0020-7608

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✦ Synopsis

An analysis of the structure of the optimized effective Kohr-Sham exchange potential v, and its gradient approximations is presented. The potential is decomposed into the Slater potential us and the response of us to density variations, vresp. The latter exhibits peaks that reflect the atomic shell structure. Kohr-Sham exchange potentials derived from current gradient approaches for the exchange energy are shown to be quite reasonable for the Slater potential, but they fail to approximate the response part, which leads to poor overall potentials. Improved potentials are constructed by a direct fit of u, with a gradient-dependent Pad6 approximant form. The potentials obtained possess proper asymptotic and scaling properties and reproduce the shell structure of the exact vx.

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