Show simple item record

dc.contributor.authorStan, Adrian
dc.contributor.authorDahlen, N.E.
dc.contributor.authorvan Leeuwen, Robert
dc.date.accessioned2021-01-20T12:15:40Z
dc.date.available2021-01-20T12:15:40Z
dc.date.issued2009
dc.identifier.citationStan, A., Dahlen, N.E., & van Leeuwen, R. (2009). Levels of self-consistency in the GW approximation. <i>Journal of chemical physics</i>, (130), 114105. <a href="https://doi.org/10.1063/1.3089567" target="_blank">https://doi.org/10.1063/1.3089567</a>
dc.identifier.otherCONVID_19389136
dc.identifier.otherTUTKAID_39418
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/73704
dc.description.abstractWe perform GW calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials, and particle number conservation. We further propose a partially self-consistent GW scheme in which we keep the correlation part of the self-energy fixed within the self-consistency cycle. This approximation is compared to the fully self-consistent GW results and to the GW0 and the G0W0 approximations. Total energies, ionization potentials, and two-electron removal energies obtained with our partially self-consistent GW approximation are in excellent agreement with fully self-consistent GW results while requiring only a fraction of the computational effort. We also find that self-consistent and partially self-consistent schemes provide ionization energies of similar quality as the G0W0 values but yield better total energies and energy differences.fi
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAmerican Institute of Physics
dc.relation.ispartofseriesJournal of chemical physics
dc.rightsIn Copyright
dc.subject.otherfysiikkafi
dc.titleLevels of self-consistency in the GW approximation
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202101121066
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2021-01-12T10:15:05Z
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.format.pagerange114105
dc.relation.issn0021-9606
dc.relation.numberinseries130
dc.type.versionpublishedVersion
dc.rights.copyright© 2009 American Institute of Physics.
dc.rights.accesslevelopenAccessfi
dc.subject.ysofysiikka
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p900
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.relation.doi10.1063/1.3089567
dc.type.okmA1


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record

In Copyright
Except where otherwise noted, this item's license is described as In Copyright