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arXiv · 1405.1466

A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion

Marcin Modrzejewski·Michał Lesiuk·Łukasz Rajchel·Małgorzata M. Szczęśniak·Grzegorz Chałasiński
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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 correlation model blends with a specific dispersion correction describing long-range contributions. For a preliminary assessment, our functional has been combined with the DFT-D3 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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Marcin Modrzejewski, Michał Lesiuk, Łukasz Rajchel, Małgorzata M. Szczęśniak, Grzegorz Chałasiński. 2014-05-06. A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion. https://doi.org/10.1063/1.4768228

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