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Article Dans Une Revue Chemical Physics Letters Année : 2012

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

Résumé

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.
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Dates et versions

hal-01137697 , version 1 (31-03-2015)
hal-01137697 , version 2 (02-12-2015)
hal-01137697 , version 3 (25-02-2016)

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E Chermak, Peter Reinhardt, Bastien Mussard, Janos Angyan. Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework.. Chemical Physics Letters, 2012, 10.1016/j.cplett.2012.08.073. ⟨10.1016/j.cplett.2012.08.073⟩. ⟨hal-01137697v3⟩
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