Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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

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