Gradient term in the Kohn-Sham exchange-correlation potential
Author:
- 15 September 1974
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 10 (6) , 2221-2225
Abstract
We show that the gradient expansion of the Kohn-Sham potential does not exist for the case of pure exchange but that when correlation is taken into account by screening the exchange, the expansion does exist and has a different dependence on the charge density than that assumed by Herman et al. and by Sham. We obtain the gradient term to all powers in . Our gradient term vanishes in regions where the charge density vanishes, unlike the gradient term calculated by Herman et al. and Sham which becomes infinite.
Keywords
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