Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications - Sorbonne Université Access content directly
Journal Articles Physical Review A : Atomic, molecular, and optical physics [1990-2015] Year : 2010

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

Abstract

Using Green's-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 et al. [Phys. Rev. Lett. 102, 096404 (2009)]. Range-separated density-functional theory approaches combining short-range density-functional approximations with long-range random-phase approximations (RPAs) are then obtained as well-identified approximations on the long-range Green's-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-metal dimers and compared to range-separated second-order perturbation theory and range-separated coupled-cluster theory.
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Dates and versions

hal-00975110 , version 1 (07-04-2014)

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Julien Toulouse, Wuming Zhu, János G. Angyán, Andreas Savin. Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications. Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2010, 82, pp.032502. ⟨10.1103/PhysRevA.82.032502⟩. ⟨hal-00975110⟩
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