dc.contributor.author | Modrzejewski, Marcin | |
dc.contributor.author | Rajchel, Łukasz | |
dc.contributor.author | Szczęśniak, Małgorzata M. | |
dc.contributor.author | Chałasiński, Grzegorz | |
dc.date.accessioned | 2013-02-18T17:54:43Z | |
dc.date.available | 2013-02-18T17:54:43Z | |
dc.date.issued | 2012-05-24 | |
dc.identifier.citation | doi:10.1063/1.4705282 | en |
dc.identifier.uri | http://depot.ceon.pl/handle/123456789/843 | |
dc.description.abstract | Comprehensive tests within a diverse set of noncovalently bonded systems are carried out to assess the performance of the recently-developed dispersion-free approach in the framework of density functional theory [Ł. Rajchel, P. Żuchowski, M. Szczęśniak, and G. Chałasiński, Phys. Rev. Lett. 104, 163001 (2010)]10.1103/PhysRevLett.104.163001. A numerical algorithm which cures the convergence problems of the previous implementation is presented. | en |
dc.language.iso | en | en |
dc.publisher | American Institute of Physics | 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 | density functional theory | en |
dc.subject | dispersionfree | en |
dc.subject | Pauli blockade | en |
dc.subject | convergence | en |
dc.subject | intermolecular interactions | en |
dc.title | Dispersion-free component of non-covalent interaction via mutual polarization of fragment densities | en |
dc.type | info:eu-repo/semantics/article | en |
dc.contributor.organization | Faculty of Chemistry, University of Warsaw | en |
dc.contributor.organization | Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw | en |
dc.contributor.organization | Department of Chemistry, Oakland University, Rochester, USA | en |
dc.description.eperson | Łukasz Rajchel | |
dc.rights.DELETETHISFIELD | info:eu-repo/semantics/openAccess | |