Physics – Chemical Physics
Scientific paper
2010-06-10
Physical Review A 82, 032502 (2010)
Physics
Chemical Physics
15 pages, 3 figures, 2 tables
Scientific paper
10.1103/PhysRevA.82.032502
Using Green-function many-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional theory based on range separation, which was sketched in Toulouse, Gerber, Jansen, Savin and Angyan, Phys. Rev. Lett. 102, 096404 (2009). Range-separated density-functional theory approaches combining short-range density functional approximations with long-range random phase approximations (RPA) are then obtained as well-identified approximations on the long-range Green-function self-energy. Range-separated RPA-type schemes with or without long-range Hartree-Fock exchange response kernel are assessed on rare-gas and alkaline-earth dimers, and compared to range-separated second-order perturbation theory and range-separated coupled-cluster theory.
Ángyán János G.
Savin Andreas
Toulouse Julien
Zhu Wuming
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