Range-separated density-functional theory with random phase approximation: detailed formalism and illustrative applications

Abstract

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.

15 pages, 3 figures, 2 tables

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• Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations
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• Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
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