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

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

2009-07-30

arxiv.org/abs/0907.5286v3

Phys. Rev. Lett. 104, 163001 (2010)

Physics

Chemical Physics

4 pages, 4 figures, REVTeX 4

Scientific paper

10.1103/PhysRevLett.104.163001

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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