On the structure of equations of optimized effective potential method
β Scribed by V. N. Glushkov; S. I. Fesenko
- Book ID
- 110176296
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 2010
- Tongue
- English
- Weight
- 297 KB
- Volume
- 108
- Category
- Article
- ISSN
- 0030-400X
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π SIMILAR VOLUMES
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
Using the optimized effective potential method in conjunction with the semianalytical approximation due to Krieger, Li, and Iafrate, we performed fully selfconsistent exact exchange-only density functional calculations for diatomic molecules with a fully numerical basis-set-free molecular code. The