| Autor: |
Modrzejewski, Marcin, Lesiuk, Michał, Rajchel, Łukasz, Szczęśniak, Małgorzata M., Chałasiński, Grzegorz |
| Rok vydání: |
2014 |
| Předmět: |
|
| Zdroj: |
J. Chem. Phys. 137, 204121 (2012) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1063/1.4768228 |
| Popis: |
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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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