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

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dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.advisorPuska, Martti J. 
dc.contributor.authorGuļāns, Andris 
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.contributor.supervisorPuska, Martti J. 
dc.date.accessioned2012-12-18T09:30:26Z
dc.date.available2012-12-18T09:30:26Z
dc.date.defence2012-01-20 
dc.date.issued2012 
dc.description.abstractThe 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.extent115 
dc.format.mimetypeapplication/pdf 
dc.identifier.isbn978-952-60-4472-9 (electronic) 
dc.identifier.isbn978-952-60-4471-2 (printed) 
dc.identifier.issn1799-4942 (electronic) 
dc.identifier.issn1799-4934 (printed) 
dc.identifier.issn1799-4934 (ISSN-L) 
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/6322
dc.identifier.urnURN:ISBN:978-952-60-4472-9 
dc.language.isoenen
dc.opnRahman, Talat S. 
dc.publisherAalto Universityen
dc.publisherAalto-yliopistofi
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.relation.ispartofseriesAalto University publication series DOCTORAL DISSERTATIONSen
dc.relation.ispartofseries6 
dc.revVaara, Juha 
dc.revTkatchenko, Alexandre 
dc.subject.keywordDensity-functional theoryen
dc.subject.keywordvan der Waals interactionsen
dc.subject.keywordphysisorptionen
dc.subject.keywordgraphiteen
dc.subject.otherPhysicsen
dc.titleVan der Waals interactions in density-functional theory: implementation and applicationsen
dc.typeG5 Artikkeliväitöskirjafi
dc.type.dcmitypetexten
dc.type.ontasotDoctoral dissertation (article-based)en
dc.type.ontasotVäitöskirja (artikkeli)fi
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local.aalto.digifolderAalto_66722
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