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- W3100211644 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." @default.
- W3100211644 created "2020-11-23" @default.
- W3100211644 creator A5004015641 @default.
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- W3100211644 creator A5039358511 @default.
- W3100211644 creator A5062250501 @default.
- W3100211644 creator A5079354884 @default.
- W3100211644 date "2012-11-28" @default.
- W3100211644 modified "2023-10-18" @default.
- W3100211644 title "A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion" @default.
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- W3100211644 doi "https://doi.org/10.1063/1.4768228" @default.
- W3100211644 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23205995" @default.
- W3100211644 hasPublicationYear "2012" @default.
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