Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Chengteh LeeDepartment of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27514Weitao YangDepartment of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27514Robert G. ParrDepartment of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27514
1988en
ABI
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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