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Theoretical determination of the cohesive energy, the lattice parameter and the compressibility of LiF crystal

Publisher
Elsevier Science
Year
1966
Tongue
English
Weight
100 KB
Volume
4
Category
Article
ISSN
0038-1098

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Theoretical determination of exact-excha
Theoretical determination of exact-exchange-mixing parameter employing the ionization energy theorem
✍ J. B. Krieger; J. Chen; G. J. Iafrate πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 244 KB πŸ‘ 2 views

The value of Becke's exact-exchange-mixing parameter is determined by Ε½ purely theoretical considerations by requiring that the ionization energy theorem yβ‘€ s m . I be satisfied as closely as possible. This method is applied to the case in which the density functional theory approximation to the exc