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Additive density functional correlation corrections to single particle theories
Author(s) -
Levy Mel
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:2<281::aid-qua10>3.0.co;2-f
Subject(s) - dimensionless quantity , bounded function , scaling , energy functional , hartree–fock method , perturbation theory (quantum mechanics) , perturbation (astronomy) , ground state , density functional theory , quantum mechanics , hybrid functional , physics , energy (signal processing) , statistical physics , quantum electrodynamics , mathematics , mathematical analysis , geometry
The correlation energy functional E c of the Hartree‐Fock density is investigated. It was previously established that E c produces the exact ground‐state energy when added to the Hartree‐Fock energy. Except when certain degeneracies occur, it is here shown that E c is bounded from below when the coordinates of the Hartree‐Fock density are scaled uniformly by λ, as λ → ∞. Consequently, approximations to E c should display this bounded property, which is a second‐order perturbation energy. It is also shown that a corresponding result applies to that correlation energy functional, Ë c , which is to be 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 Ë c . For instance, the second‐order term is dimensionless. © 1997 John Wiley & Sons, Inc.