Dispersion-free component of non-covalent interaction via mutual polarization of fragment densities

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dc.contributor.authorModrzejewski, Marcin
dc.contributor.authorRajchel, Łukasz
dc.contributor.authorSzczęśniak, Małgorzata M.
dc.contributor.authorChałasiński, Grzegorz
dc.contributor.organizationFaculty of Chemistry, University of Warsawen
dc.contributor.organizationInterdisciplinary Centre for Mathematical and Computational Modelling, University of Warsawen
dc.contributor.organizationDepartment of Chemistry, Oakland University, Rochester, USAen
dc.date.accessioned2013-02-18T17:54:43Z
dc.date.available2013-02-18T17:54:43Z
dc.date.issued2012-05-24
dc.description.abstractComprehensive 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.description.epersonŁukasz Rajchel
dc.identifier.citationdoi:10.1063/1.4705282en
dc.identifier.urihttps://open.icm.edu.pl/handle/123456789/843
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
dc.rightsUznanie autorstwa 3.0 Polskapl_PL
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/pl/
dc.subjectdensity functional theoryen
dc.subjectdispersionfreeen
dc.subjectPauli blockadeen
dc.subjectconvergenceen
dc.subjectintermolecular interactionsen
dc.titleDispersion-free component of non-covalent interaction via mutual polarization of fragment densitiesen
dc.typearticleen
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