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

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Rajchel, Łukasz
Żuchowski, Piotr S.
Szcześniak, Małgorzata M.
Chałasiński, Grzegorz
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Abstract
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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.
Comment: 4 pages, 4 figures, REVTeX 4
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Physics - Chemical Physics
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