title: A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion.
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 correlation model 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.
authors.affiliation: Faculty of Chemistry, University of Warsaw, 02-093 Warsaw, Pasteura 1, Poland. modrzej@tiger.chem.uw.edu.pl
authors.forename: Marcin
authors.initials: M
authors.lastname: Modrzejewski
authors.forename: Michał
authors.initials: M
authors.lastname: Lesiuk
authors.forename: Łukasz
authors.initials: Ł
authors.lastname: Rajchel
authors.forename: Małgorzata M
authors.initials: MM
authors.lastname: Szczęśniak
authors.forename: Grzegorz
authors.initials: G
authors.lastname: Chałasiński