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Elsevier, Chemical Physics Letters, (550), p. 162-169

DOI: 10.1016/j.cplett.2012.08.073

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Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework.

Journal article published in 2012 by E. Chermak, Bastien Mussard, J. G. Ángyán ORCID, Janos G. Angyan, Peter Reinhardt
This paper is available in a repository.
This paper is available in a repository.

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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.