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
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.