A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion
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Date
2012-11-29
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American Institute of Physics
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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.
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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.