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arXiv · 1006.2878

Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities

Łukasz Rajchel·Piotr S. Żuchowski·Michał Hapka·Marcin Modrzejewski·Małgorzata M. Szczęśniak·Grzegorz Chałasiński
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Abstract

A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT) interaction energy and combines it with the dispersion energy from separate DFT calculations. It consists in the self-consistent polarization of DFT monomers restrained by the exclusion principle via the Pauli blockade technique. Within the monomers a complete exchange-correlation potential should be used, but between them only the exact exchange operates. The applications to wide range of molecular complexes from rare-gas dimers to H-bonds to pi-electron interactions show good agreement with benchmark values.

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Łukasz Rajchel, Piotr S. Żuchowski, Michał Hapka, Marcin Modrzejewski, Małgorzata M. Szczęśniak, Grzegorz Chałasiński. 2010-06-15. Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities. https://doi.org/10.1039/c0cp00626b

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