期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 20, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4768228
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资金
- Polish Ministry of Science and Higher Education [N204 248440]
- National Science Foundation (US) [CHE-1152474]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1152474] Funding Source: National Science Foundation
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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4768228]
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