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.
Keywords
Cite
@article{arxiv.1006.2061,
title = {Range-separated density-functional theory with random phase approximation: detailed formalism and illustrative applications},
author = {Julien Toulouse and Wuming Zhu and Janos G. Angyan and Andreas Savin},
journal= {arXiv preprint arXiv:1006.2061},
year = {2010}
}
Comments
15 pages, 3 figures, 2 tables