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A short-range correlation energy density functional with multi-determinantal reference

โœ 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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โœ T.N. Zolotukhina; I.K. Dmitrieva ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 387 KB

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

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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