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Additive density functional correlation corrections to single particle theories

✍ Scribed by Mel Levy

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
125 KB
Volume
61
Category
Article
ISSN
0020-7608

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✦ Synopsis

The correlation energy functional E of the Hartree᎐Fock density is investigated. It was c previously established that E produces the exact ground-state energy when added to c the Hartree᎐Fock energy. Except when certain degeneracies occur, it is here shown that E is bounded from below when the coordinates of the Hartree᎐Fock density are scaled c uniformly by , as ª ϱ. Consequently, approximations to E should display this c bounded property, which is a second-order perturbation energy. It is also shown that a corresponding result applies to that correlation energy functional, E , which is to be c Ž . added to a completed exact exchange-only in the OPM sense density functional calculation. Scaling requirements are presented for each order in the perturbation expansion for E . For instance, the second-order term is dimensionless.

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