One-dimensional hypervirial theorems in density functional theory
โ Scribed by R. Baltin
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 284 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0375-9601
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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.
A multigrid method for real-space solution of the KohnแSham equations is presented. By using this multiscale approach, the problem of critical slowing down typical of iterative real-space solvers is overcome. The method scales linearly in computer time with the number of electrons if the orbitals ar