Author: Lee, C.; Yang, W.; Parr, R. G.
Description: 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.
Subject headings: Colle-Salvetti correlation-energy formula; Electron density
Publication year: 1988
Journal or book title: Physical Review. B, Condensed Matter
Volume: 37
Issue: 2
Pages: 785-789
Find the full text: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.37.785
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Serial number: 3802