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On the structure of equations of optimized effective potential method

✍ 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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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

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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