TITLE

Exact-exchange density functional theory for hyperpolarizabilities

AUTHOR(S)
Bokhan, Denis; Bartlett, Rodney J.
PUB. DATE
November 2007
SOURCE
Journal of Chemical Physics;11/7/2007, Vol. 127 Issue 17, p174102
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Time-dependent density functional theory (TDDFT) employing the exact-exchange functional (TDDFTx) has been formulated using the optimized effective potential method for the β static hyperpolarizabilities, where it reduces to coupled-perturbed Kohn-Sham theory. A diagrammatic technique is used to take the functional derivatives for the derivation of the adiabatic second kernel, which is required for the analytical calculation of the β static hyperpolarizabilities with DFT. The derived formulas have been implemented using Gaussian basis sets. The structure of the adiabatic exact-exchange second kernel is described and numerical examples are presented. It is shown that no current DFT functional satisfies the correct properties of the second kernel. Not surprisingly, TDDFTx, which corrects the self-interaction error in standard DFT methods and has the correct long-range behavior, provides results close to those of time-dependent Hartree-Fock in the static limit.
ACCESSION #
27457985

 

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