Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
- 15 January 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 37 (2) , 785-789
- https://doi.org/10.1103/physrevb.37.785
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.Keywords
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