• CAS Science Spotlight Home
• About
• What's New

Home   •   Spotlight  •  jcite04  •  Most Cited Journal Articles 2004-Chemistry and Related (7)

Most Cited Journal Articles 2004-Chemistry and Related

Following is a CAS database record representing a highly cited journal article.

---

CAS subject entries for this document include: Electron configuration; Correlation energy; Kinetic energy; and 1 additional concept.

CAPLUS COPYRIGHT 2005 ACS on STN

TITLE:	Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
AUTHOR(S):	Lee, Chengteh; Yang, Weitao; Parr, Robert G.
CORPORATE SOURCE:	Dep. Chem., Univ. North Carolina, Chapel Hill, NC, 27514, USA
SOURCE:	Physical Review B: Condensed Matter and Materials Physics (1988), 37(2), 785-9 CODEN: PRBMDO; ISSN: 0163-1829
PUBLISHER:
LANGUAGE:	English

ABSTRACT:
A correlation-energy formula due to R. Colle and D. Salvetti (1975), in which the correlation energy d. is expressed in terms of the electron d. and a Laplacian of the 2nd-order Hartree-Fock d. matrix, is restated as a formula involving the d. and local kinetic-energy d. On insertion of gradient expansions for the local kinetic-energy d., d.-functional formulas for the correlation energy and correlation potential are then obtained. Through numerical calcns. on a no. of atoms, pos. ions, and mols., 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.

View the full-text pdf document provided, courtesy of the American Physical Society, a participating ChemPort publisher.