期刊
MOLECULAR PHYSICS
卷 109, 期 21, 页码 2473-2500出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2011.614282
关键词
random-phase approximation; density functional theory; time-dependent density-functional theory; correlation energy; RPA
资金
- German Research Council (DFG)
- Cluster of Excellence
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.
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