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Phys. Rev. B 37, 785–789 (1988)

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

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Chengteh Lee, Weitao Yang, and Robert G. Parr
Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27514

Received 27 August 1987; published in the issue dated 15 January 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.

© 1988 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.37.785
DOI:
10.1103/PhysRevB.37.785
PACS:
31.20.Tz, 31.20.Lr, 31.15.+q, 71.10.+x