Title of article
Connections between the correlation potential and the static correlation kernel for two-electron densities in high-density limit
Author/Authors
Ivanov، نويسنده , , Stanislav and Bartlett، نويسنده , , Rodney J.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1999
Pages
7
From page
449
To page
455
Abstract
New approximations with improved shapes of their corresponding potentials are especially needed for high-quality Kohn–Sham calculations. For two-electron densities, a new exact expression for the correlation potential vc([n]; r) in its high-density scaling limit is derived. Our formula links vc([n]; r) to an integral of the static correlation kernel fc([n]; r, r′), fc([n]; r, r′)=δvc([n]; r)/δn (r′), in the high-density limit. Numerical results, both exact and approximate, for ∫∫fc([n]; r, r′)n(r)n(r′ ) dr dr′ in the high-density limit for two model two-electron densities, are presented. It is shown that several popular functionals give the wrong sign for the latter.
Journal title
Chemical Physics Letters
Serial Year
1999
Journal title
Chemical Physics Letters
Record number
1778799
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