Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities

Details Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities

2010-06-15

arxiv.org/abs/1006.2878v2

Physics

Chemical Physics

9 pages, 5 figures, 2 tables, REVTeX4

Scientific paper

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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