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
Link To Document :
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