using hybrid-exchange density functional theory
โ Scribed by Mukhopadhyay, S.; Finnis, M. W.; Harrison, N. M.
- Book ID
- 120936206
- Publisher
- The American Physical Society
- Year
- 2013
- Tongue
- English
- Weight
- 582 KB
- Volume
- 87
- Category
- Article
- ISSN
- 1098-0121
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๐ SIMILAR VOLUMES
We generalize hybrid density functional theory to finite temperatures. We find that the internal potential generated by the orbital functionals leads to complications in the statistical mechanics of the reference system and the self-consistent procedure to obtain the density.
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a correlation-energy functional developed by Colle and Salvetti. The mean abs