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* Corresponding author 1 Lehrstuhl fuer Theoretische Chemie 2 Lehrstuhl fuer Theoretische Chemie

Abstract : Random-phase approximation RPA correlation methods based on Kohn-Sham density-functional theory and Hartree-Fock are derived using the adiabatic-connection fluctuation dissipation theorem. It is shown that the correlation energy within the adiabatic-connection fluctuation dissipation theorem is exact in a Kohn-Sham framework while for Hartree-Fock reference states this is not the case. This shows that Kohn-Sham reference states are probably better suited to describe electron correlation for use in RPA methods than Hartree-Fock reference states. Both, Kohn-Sham and Hartree-Fock RPA methods are related to each other both by comparing the underlying correlation functionals and numerically through the comparison of total energies and reaction energies for a set of small organic molecules.

Keywords : Physical Sciences





Autor: Andreas Goerling - Andreas Hesselmann -

Fuente: https://hal.archives-ouvertes.fr/



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