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Direct approximation of the long- and short-range components of the exchange-correlation Kohn-Sham potential

✍ Scribed by Oleg V. Gritsenko; Robert Van Leeuwen; Evert Jan Baerends

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
232 KB
Volume
61
Category
Article
ISSN
0020-7608

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✦ Synopsis

An approximation scheme was developed for the Kohn᎐Sham exchange᎐correlation potential v , making use of a partitioning of v into a long-range screening v and xc x c scr a short-range response v component. For the response part, a model v mod was used, res p res p which represents v as weighted orbital density contributions, the weights being res p determined by the orbital energies. v mod possesses the proper short-range behavior and res p the atomic-shell stepped structure characteristic for v . For the screening part, two res p model potentials v mod were used, one with the accurate Slater potential; the other one scr Ž . with the generalized gradient approximation GGA for the exchange part. Both use the GGA for the Coulomb correlation contribution to v . The scheme provides an adequate scr approximation to v in the outer-valence region with both the proper asymptotics and xc a rather accurate estimate of the ionization potential from the highest one-electron energy and a reasonable estimate of atomic E and total energies E .

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