dc.contributor.author | Modrzejewski, Marcin | |
dc.contributor.author | Lesiuk, Michał | |
dc.contributor.author | Rajchel, Łukasz | |
dc.contributor.author | Szczęśniak, Małgorzata | |
dc.contributor.author | Chałasiński, Grzegorz | |
dc.date.accessioned | 2014-01-28T08:39:52Z | |
dc.date.available | 2014-01-28T08:39:52Z | |
dc.date.issued | 2012-11-29 | |
dc.identifier.citation | Modrzejewski M, Lesiuk M, Rajchel Ł, Szczęśniak MM, Chałasiński G. A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion. J Chem Phys. 2012 Nov 28;137(20):204121. doi: 10.1063/1.4768228. | |
dc.identifier.other | doi:10.1063/1.4768228 | |
dc.identifier.uri | http://dx.doi.org/10.1063/1.4768228 | |
dc.identifier.uri | https://depot.ceon.pl/handle/123456789/3294 | |
dc.description.abstract | We present a physically motivated correlation functional belonging to the meta-generalized gradient approximation (meta-GGA) rung, which can be supplemented with long-range dispersion corrections without introducing double-counting of correlation contributions. The functional is derived by the method of constraint satisfaction, starting from an analytical expression for a real-space spin-resolved correlation hole. The model contains a position-dependent function that controls the range of the interelectronic correlations described by the semilocal functional. With minimal empiricism, this function may be adjusted so that the correlationmodel blends with a specific dispersion correction describing long-range contributions. For a preliminary assessment, our functional has been combined with an atom-pairwise dispersion correction and full Hartree-Fock (HF)-like exchange. Despite the HF-exchange approximation, its predictions compare favorably with reference interaction energies in an extensive set of non-covalently bound dimers. | en |
dc.description.sponsorship | N204 248440, CHE-1152474 | pl_PL |
dc.publisher | American Institute of Physics | |
dc.rights | Creative Commons Uznanie autorstwa 3.0 Polska | pl_PL |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/pl/legalcode | |
dc.subject | correlation functionals | en |
dc.subject | density functional theory | en |
dc.title | A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion | en |
dc.type | info:eu-repo/semantics/article | |
dc.contributor.organization | Faculty of Chemistry, University of Warsaw | en |
dc.contributor.organization | Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw | en |
dc.contributor.organization | Department of Chemistry, Oakland University, Rochester, USA | en |
dc.description.eperson | Łukasz Rajchel | |
dc.rights.DELETETHISFIELD | info:eu-repo/semantics/openAccess | |