dc.contributor.author | Rajchel, Łukasz | |
dc.contributor.author | Żuchowski, Piotr S. | |
dc.contributor.author | Szczęśniak, Małgorzata M. | |
dc.contributor.author | Chałasiński, Grzegorz | |
dc.date.accessioned | 2013-01-26T11:13:04Z | |
dc.date.available | 2013-01-26T11:13:04Z | |
dc.date.issued | 2010-04-23 | |
dc.identifier.citation | doi:10.1103/PhysRevLett.104.163001 | en |
dc.identifier.uri | http://depot.ceon.pl/handle/123456789/579 | |
dc.description.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. | en |
dc.language.iso | en | en |
dc.publisher | American Physical Society (APS) | en |
dc.rights | Creative Commons Uznanie autorstwa 3.0 Polska | pl_PL |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/pl/legalcode | |
dc.subject | DFT | en |
dc.subject | dispersion | en |
dc.subject | dispersionfree | en |
dc.title | A DFT Approach to Non-Covalent Interactions via Monomer Polarization and Pauli Blockade | en |
dc.type | info:eu-repo/semantics/article | en |
dc.contributor.organization | Department of Chemistry, Oakland University, Rochester, USA | en |
dc.contributor.organization | Faculty of Chemistry, University of Warsaw | en |
dc.contributor.organization | Department of Chemistry, Durham University, United Kingdom | en |
dc.description.eperson | Łukasz Rajchel | |
dc.rights.DELETETHISFIELD | info:eu-repo/semantics/openAccess | |