Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Public Deposited- Creator
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Lee, Chengteh
- Affiliation: College of Arts and Sciences, Department of Chemistry
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Yang, Weitao
- Affiliation: College of Arts and Sciences, Department of Chemistry
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Parr, Robert
- Affiliation: College of Arts and Sciences, Department of Chemistry
- Abstract
- A correlation-energy formula due to Colle and Salvetti [Theor. Chim. Acta 3'7, 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.
- Date of publication
- 1988
- DOI
- Identifier
- https://dx.doi.org/10.1103/PhysRevB.37.785
- Onescience ID: 138b7d7088560adfa2c540c2e37d9dfc8819f8c6
- Resource type
- Article
- Rights statement
- In Copyright
- Journal title
- Physical Review B - Condensed Matter and Materials Physics
- Journal volume
- 37
- Journal issue
- 2
- Page start
- 785
- Page end
- 789
- Version
- Publisher
- ISSN
- 1550-235X
- 1098-0121
Relations
- Parents:
This work has no parents.
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