Broken symmetry in density-functional theory: Analysis and cure

 |  Login

Show simple item record

dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Harju, A.
dc.contributor.author Räsänen, E.
dc.contributor.author Saarikoski, H.
dc.contributor.author Puska, Martti J.
dc.contributor.author Nieminen, Risto M.
dc.contributor.author Niemelä, K.
dc.date.accessioned 2015-07-30T09:01:12Z
dc.date.available 2015-07-30T09:01:12Z
dc.date.issued 2004
dc.identifier.citation Harju, A. & Räsänen, E. & Saarikoski, H. & Puska, M. J. & Nieminen, Risto M. & Niemelä, K. 2004. Broken symmetry in density-functional theory: Analysis and cure. Physical Review B. Volume 69, Issue 15. 153101/1-4. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.69.153101. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17306
dc.description.abstract We present a detailed analysis of the broken-symmetry mean-field solutions using a four-electron rectangular quantum dot as a model system. Comparisons of the density-functional theory predictions with the exact ones show that the symmetry-breaking results from the single-configuration wave function used in the mean-field approach. As a general cure we present a scheme that systematically incorporates several configurations into the density-functional theory and restores the symmetry. This cure is easily applicable to any density-functional approach. en
dc.format.extent 153101/1-4
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 69, Issue 15
dc.rights © 2004 American Physical Society (APS). This is the accepted version of the following article: Harju, A. & Räsänen, E. & Saarikoski, H. & Puska, M. J. & Nieminen, Risto M. & Niemelä, K. 2004. Broken symmetry in density-functional theory: Analysis and cure. Physical Review B. Volume 69, Issue 15. 153101/1-4. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.69.153101, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.69.153101. en
dc.subject.other Physics en
dc.title Broken symmetry in density-functional theory: Analysis and cure en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Department of Applied Physics en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.subject.keyword quantum dots en
dc.subject.keyword density-functional theory en
dc.identifier.urn URN:NBN:fi:aalto-201507303936
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.69.153101
dc.type.version Final published version en


Files in this item

This item appears in the following Collection(s)

Show simple item record

Search archive


Advanced Search

article-iconSubmit a publication

Browse

My Account