A short-range correlation energy density functional with multi-determinantal reference
โ Scribed by J. Toulouse; P. Gori-Giorgi; A. Savin
- Book ID
- 105885871
- Publisher
- Springer
- Year
- 2005
- Tongue
- English
- Weight
- 119 KB
- Volume
- 114
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
Nonlocal contributions to the correlation energy for diatomics are studied. We find a linear dependence on the number of electrons for small molecules when considering the Thomas-Fermi model. A linear dependence of a nonlocal contribution to correlation energy of diatomics on internuclear distance i
Orbitals having negative orbital energies in density functional theory define a space for generating correlated wave functions and contributions to the correlation energies. The most important contribution from such states comes from the valence orbitals, while the Rydberg orbitals make a much small