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

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.

4 pages, 4 figures, REVTeX 4

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Cited by in corpus (8)

• Embedded density functional theory for covalently bonded and strongly interacting subsystems
• Periodic Subsystem Density-Functional Theory
• Density-Dependent Onset of the Long-Range Exchange: A Key to Donor-Acceptor Properties
• First-principle interaction potentials for metastable He(${}^3$S) and Ne(${}^3$P) with closed-shell molecules. Application to Penning-Ionizing systems
• FDE-vdW: A van der Waals Inclusive Subsystem Density-Functional Theory
• The nature of three-body interactions in DFT: exchange and polarization effects
• Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities
• ZMP-SAPT: DFT-SAPT using ab initio Densities