All-electron time-dependent density functional theory with finite elements: Time-propagation approach

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dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorLehtovaara, Lauri
dc.contributor.authorHavu, Ville
dc.contributor.authorPuska, Martti J.
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.date.accessioned2015-09-24T09:01:37Z
dc.date.available2015-09-24T09:01:37Z
dc.date.issued2011
dc.description.abstractWe present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers.en
dc.description.versionPeer revieweden
dc.format.extent154104/1-8
dc.format.mimetypeapplication/pdfen
dc.identifier.citationLehtovaara, Lauri & Havu, Ville & Puska, Martti J. 2011. All-electron time-dependent density functional theory with finite elements: Time-propagation approach. The Journal of Chemical Physics. Volume 135, Issue 15. 154104/1-8. ISSN 1089-7690 (electronic). DOI: 10.1063/1.3651239.en
dc.identifier.doi10.1063/1.3651239
dc.identifier.issn1089-7690 (electronic)
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/17870
dc.identifier.urnURN:NBN:fi:aalto-201509234465
dc.language.isoenen
dc.publisherAIP Publishingen
dc.relation.ispartofseriesThe Journal of Chemical Physicsen
dc.relation.ispartofseriesVolume 135, Issue 15
dc.rights© 2011 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the authors and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics, Volume 135, Issue 15 and may be found at http://scitation.aip.org/content/aip/journal/jcp/135/15/10.1063/1.3651239.en
dc.rights.holderAIP Publishing
dc.subject.keywordcore levelsen
dc.subject.keyworddensity functional theoryen
dc.subject.keywordfinite element analysisen
dc.subject.keywordvalence bandsen
dc.subject.otherPhysicsen
dc.titleAll-electron time-dependent density functional theory with finite elements: Time-propagation approachen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.dcmitypetexten
dc.type.versionFinal published versionen

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