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arXiv · 0907.5286

A DFT Approach to Non-Covalent Interactions via Monomer Polarization and Pauli Blockade

Łukasz Rajchel·Piotr S. Żuchowski·Małgorzata M. Szcześniak·Grzegorz Chałasiński
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Abstract

We propose a "DFT+dispersion" treatment which avoids double counting of dispersion terms by deriving the dispersion-free density functional theory (DFT) interaction energy and combining it with DFT-based dispersion. The formalism involves self-consistent polarization of DFT monomers restrained by the exclusion principle via the Pauli blockade technique. Any exchange-correlation potential can be used within monomers, but only the exchange operates between them. The applications to rare-gas dimers, ion-rare gas interactions and hydrogen bonds demonstrate that the interaction energies agree with benchmark values.

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Łukasz Rajchel, Piotr S. Żuchowski, Małgorzata M. Szcześniak, Grzegorz Chałasiński. 2010-01-14. A DFT Approach to Non-Covalent Interactions via Monomer Polarization and Pauli Blockade. https://doi.org/10.1103/physrevlett.104.163001

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