• Milestone

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

Chengteh Lee, Weitao Yang, and Robert G. Parr
Phys. Rev. B 37, 785 – Published 15 January 1988
An article within the collection: Physical Review B 50th Anniversary Milestones
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Abstract

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.

  • Received 27 August 1987

DOI:https://doi.org/10.1103/PhysRevB.37.785

©1988 American Physical Society

Collections

This article appears in the following collection:

Physical Review B 50th Anniversary Milestones

These Milestone studies represent lasting contributions to physics by way of reporting significant discoveries, initiating new areas of research, or substantially enhancing the conceptual tools for making progress in the burgeoning field of condensed matter physics.

Authors & Affiliations

Chengteh Lee, Weitao Yang, and Robert G. Parr

  • Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27514

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Issue

Vol. 37, Iss. 2 — 15 January 1988

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