Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework
Chemical Physics
2016-02-29 v3
Abstract
Selecting excitations in localized orbitals to calculate long-range correlation contributions to range-separated density-functional theory can reduce the overall computational effort significantly. Beyond simple selection schemes of excited determinants, the dispersion-only approximation, which avoids counterpoise-corrected monomer calculations, is shown to be particularly interesting in this context, which we apply to the random-phase approximation. The approach has been tested on dimers of formamide, water, methane and benzene.
Keywords
Cite
@article{arxiv.1504.06139,
title = {Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework},
author = {E Chermak and Peter Reinhardt and Bastien Mussard and Janos Angyan},
journal= {arXiv preprint arXiv:1504.06139},
year = {2016}
}