Van der Waals interactions in density-functional theory: implementation and applications

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.advisor Puska, Martti J.
dc.contributor.author Guļāns, Andris
dc.date.accessioned 2012-12-18T09:30:26Z
dc.date.available 2012-12-18T09:30:26Z
dc.date.issued 2012
dc.identifier.isbn 978-952-60-4472-9 (electronic)
dc.identifier.isbn 978-952-60-4471-2 (printed)
dc.identifier.issn 1799-4942 (electronic)
dc.identifier.issn 1799-4934 (printed)
dc.identifier.issn 1799-4934 (ISSN-L)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/6322
dc.description.abstract The density functional theory is, in principle, an exact ground-state method for interacting electrons. However, commonly applied local approximations make it severely unsuccessful for modelling materials where van der Waals interactions play a central role. The problem can be overcome by the van der Waals density-functional approach, which relies on a density functional with a built-in non-locality. This Thesis reflects on efforts towards efficient numerical implementation of the approach and its application to a variety of problems such as molecule adsorption, self-assembly and defects in graphite. Surprisingly for the condensed-matter community, in cases where a molecule is attached to a surface by the "weak" van der Waals forces - they tend to be not so weak after all. These forces can seriously influence kinetics of various physical and chemical processes on surfaces or in layered solids. Hence, ignoring or mishandling the van der Waals interaction potentially leads to quantitatively and sometimes even qualitatively wrong results. en
dc.format.extent 115
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher Aalto University en
dc.publisher Aalto-yliopisto fi
dc.relation.ispartofseries Aalto University publication series DOCTORAL DISSERTATIONS en
dc.relation.ispartofseries 6
dc.relation.haspart [Publication 1]: Andris Gulans, Martti J. Puska and Risto M. Nieminen. Linear-scaling self-consistent implementation of the van der Waals density functional. Physical Review B, 79, 201105, July 2009.
dc.relation.haspart [Publication 2]: O. H. Pakarinen, J. M. Mativetsky, A. Gulans, M. J. Puska, A. S. Foster and P. Grutter. Role of van der Waals forces in the adsorption and diffusion of organic molecules on an insulating surface. Physical Review B, 80, 085401, August 2009.
dc.relation.haspart [Publication 3]: M. Mura, A. Gulans, T. Thonhauser and L. Kantorovich. Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface. Physical Chemistry Chemical Physics, 12, 4759, February 2010.
dc.relation.haspart [Publication 4]: Karen Johnston, Andris Gulans, Tuukka Verho and Martti J. Puska. Adsorption structures of phenol on the Si(001)-(2_1) surface calculated using density functional theory. Physical Review B, 81, 235428, June 2010.
dc.relation.haspart [Publication 5]: Andris Gulans, Arkady V. Krasheninnikov, Martti J. Puska and Risto M. Nieminen. Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study. Physical Review B, 81, 235428, July 2011.
dc.subject.other Physics en
dc.title Van der Waals interactions in density-functional theory: implementation and applications en
dc.type G5 Artikkeliväitöskirja fi
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword Density-functional theory en
dc.subject.keyword van der Waals interactions en
dc.subject.keyword physisorption en
dc.subject.keyword graphite en
dc.identifier.urn URN:ISBN:978-952-60-4472-9
dc.type.dcmitype text en
dc.type.ontasot Doctoral dissertation (article-based) en
dc.type.ontasot Väitöskirja (artikkeli) fi
dc.contributor.supervisor Puska, Martti J.
dc.opn Rahman, Talat S.
dc.rev Vaara, Juha
dc.rev Tkatchenko, Alexandre
dc.date.defence 2012-01-20


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