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
Kinetic energyDensity matrixElectronic correlationPhysicsEnergy (signal processing)Electron densityAtomic physicsHartree–Fock methodPotential energyElectronQuantum mechanicsQuantum
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Publication Info
- Year
- 1988
- Type
- article
- Volume
- 37
- Issue
- 2
- Pages
- 785-789
- Citations
- 97627
- Access
- Closed
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Cite This
Chengteh Lee,
Weitao Yang,
Robert G. Parr
(1988).
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.
Physical review. B, Condensed matter
, 37
(2)
, 785-789.
https://doi.org/10.1103/physrevb.37.785
Identifiers
- DOI
- 10.1103/physrevb.37.785