• DOI:10.1103/PHYSREVB.37.785
• Corpus ID: 45348446

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

@article{Lee1988DevelopmentOT,
  title={Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.},
  author={Lee and Yang and Parr},
  journal={Physical review. B, Condensed matter},
  year={1988},
  volume={37 2},
  pages={
          785-789
        }
}

• Lee, Yang, Parr
• Published 15 January 1988
• Physics
• Physical review. B, Condensed matter

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.