Excitations in a generalized density functional theory
โ Scribed by L. Fritsche
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 669 KB
- Volume
- 172
- Category
- Article
- ISSN
- 0921-4526
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๐ SIMILAR VOLUMES
Density functional theory for a single excited state is presented using Kato's theorem and the concept of adiabatic connection. The degenerate case is also detailed. The optimized potential method is generalized. The generalized Krieger, Li, and ลฝ . Iafrate KLI approximation is derived.
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.
## Abstract Timeโdependent density functional theory (TDDFT) is employed to investigate exchangeโcorrelationโfunctional dependence of the vertical coreโexcitation energies of several molecules including H, C, N, O, and F atoms. For the local density approximation (LDA), generalized gradient approxi