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DOI: 10.1103/physrevb.37.785
¤ OpenAccess: Green
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee,Weitao Yang,Robert G. Parr

Kinetic energy
Density matrix
Electronic correlation
1988
A correlation-energy formula due to Colle and Salvetti [Theor. Chim. Acta 37, 329 (1975)], in which the correlation energy density is expressed in terms of the electron density and a Laplacian of the second-order Hartree-Fock density matrix, is restated as a formula involving the density and local kinetic-energy density. On insertion of gradient expansions for the local kinetic-energy density, density-functional formulas for the correlation energy and correlation potential are then obtained. Through numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, it is demonstrated that these formulas, like the original Colle-Salvetti formulas, give correlation energies within a few percent.
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    Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density” is a paper by Chengteh Lee Weitao Yang Robert G. Parr published in 1988. It has an Open Access status of “green”. You can read and download a PDF Full Text of this paper here.