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Article Dans Une Revue Journal of Chemical Physics Année : 2004

Correlation kinetic energy of many-electron systems: a modified Colle-Salvetti approach

Résumé

The Colle and Salvetti approach [Theoret. Chim. Acta, 37, 329 (1975)] to the calculation of the correlation energy of a system is modified in order to explicitly include into the theory the kinetic contribution to the correlation energy. This is achieved by deducing from a many electrons wave function, including the correlation effects via a Jastrow factor, an approximate expression of the one-electron reduced density matrix. Applying the latter to the homogeneous electron gas, an analytic expression of the correlation kinetic energy is derived. The total correlation energy of such a system is then deduced from its kinetic contribution inverting a standard procedure. At variance of the original Colle-Salvetti theory, the parameters entering in both the kinetic correlation and the total correlation energies are determined analytically, leading to a satisfactory agreement with the results of Perdew and Wang [Phys. Rev. B 45, 13244 (1992)]. The resulting (parameter-free) expressions give rise to a modified-local-density approximation that can be used in self-consistent density-functional calculations. We have performed such calculations for a large set of atoms and ions and we have found results for the correlation energies and for the ionization potentials which improve those of the standard local-density approximation.

Dates et versions

hal-00122075 , version 1 (26-12-2006)

Identifiants

Citer

Sebastien Ragot, Pietro Cortona. Correlation kinetic energy of many-electron systems: a modified Colle-Salvetti approach. Journal of Chemical Physics, 2004, 121, pp.7671-7680. ⟨10.1063/1.1792153⟩. ⟨hal-00122075⟩
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