Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
1988/01/15 by Chengteh Lee, Weitao Yang, Robert G. Parr · 253 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Spectroscopy and Quantum Chemical Studies
paper · doi:10.1103/physrevb.37.785
openalex publication_date 1988/01/15 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/30
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.
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