Connections between the correlation potential and the static correlation kernel for two-electron densities in high-density limit

Citation
S. Ivanov et Rj. Bartlett, Connections between the correlation potential and the static correlation kernel for two-electron densities in high-density limit, CHEM P LETT, 308(5-6), 1999, pp. 449-455
Citations number
31
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
308
Issue
5-6
Year of publication
1999
Pages
449 - 455
Database
ISI
SICI code
0009-2614(19990730)308:5-6<449:CBTCPA>2.0.ZU;2-B
Abstract
New approximations with improved shapes of their corresponding potentials a re especially needed for high-quality Kohn-Sham calculations. For two-elect ron densities, a new exact expression for the correlation potential v(c)([n ]; r) in its high-density scaling limit is derived. Our formula links v(c)( [n]; r) to an integral of the static correlation kernel f(c)([n]; r, r'), f (c)([n]; r, r') = delta v(c)([n]; r)/delta n(r'), in the high-density limit . Numerical results, both exact and approximate, for integral integral f(c) ([n]; r, r')n(r)n(r') dr dr' in the high-density limit for two model two-el ectron densities, are presented. It is shown that several popular functiona ls give the wrong sign for the latter. (C) 1999 Elsevier Science B.V. All r ights reserved.