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- Title
Exchange kernel of density functional response theory from the common energy denominator approximation (CEDA) for the Kohn–Sham Green's function.
- Authors
Gritsenko, O. V.; Baerends, E. J.
- Abstract
A complete and explicit expression for the exchange kernel f[sub xσ] of density functional response theory (DFRT) is derived in terms of the occupied Kohn-Sham (KS) orbitals ψ[sub iσ]. It is based on the common energy denominator approximation (CEDA) for the KS Green's function (O. V. Gritsenko and E. J. Baerends, Phys. Rev. A 64, 042506 (2001)). The kernel f[sub xσ][sup CEDA] is naturally subdivided into the Slater f[sub Sσ][sup CEDA] and the 'response' f[sub respσ][sup CEDA] parts, which are the derivatives of the Slater ν[sub Sσ] and response ν[sub respσ] potentials, respectively. While f[sub Sσ][sup CEDA] is obtained with a straightforward differentiation of ν[sub Sσ], some terms of f[sub respσ][sup CEDA] are obtained from the solution of linear equations for the corresponding derivatives. All components of f[sub xσ][sup CEDA] are explicitly expressed in terms of the products ψ[sub iσ][sup *]ψ[sub jσ] of the occupied KS orbitals taken at the positions r[sub 1] and r[sub 2], as well as the potentials of these products at r[sub 3]. The coefficients in these expressions are obtained by inversion of the matrix, associated with the overlap matrix of the products ψ[sub iσ][sup *]ψ[sub jσ] and ψ[sub kσ][sup *]ψ[sub lσ]. Terms are indicated, which generate in an external electric field an ultra-nonlocal potential δν[sub xσ], counteracting an external field, and possible approximations to f[sub xσ][sup CEDA] are considered.
- Subjects
ELECTRONIC structure; ATOMS; MOLECULES; DENSITY functionals; FUNCTIONAL analysis
- Publication
Research on Chemical Intermediates, 2004, Vol 30, Issue 1, p87
- ISSN
0922-6168
- Publication type
Article
- DOI
10.1163/156856704322798070