On the equivalence of LIST and DIIS methods for convergence acceleration

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dc.citation.articleNumber164104
dc.citation.issueNumber16
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber142
dc.contributor.authorGarza, Alejandro J.
dc.contributor.authorScuseria, Gustavo E.
dc.date.accessioned2017-06-05T17:33:45Z
dc.date.available2017-06-05T17:33:45Z
dc.date.issued2015
dc.description.abstractSelf-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We, here, demonstrate the mathematical equivalence between the recently proposed family of LIST methods [Wang et al., J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3045 (2011)] and the general form of Pulay’s DIIS [Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982)] with specific error vectors. Our results also explain the differences in performance among the various LIST methods.
dc.identifier.citationGarza, Alejandro J. and Scuseria, Gustavo E.. "On the equivalence of LIST and DIIS methods for convergence acceleration." <i>The Journal of Chemical Physics,</i> 142, no. 16 (2015) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4919283.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4919283
dc.identifier.urihttps://hdl.handle.net/1911/94769
dc.language.isoeng
dc.publisherAIP Publishing LLC.
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.titleOn the equivalence of LIST and DIIS methods for convergence acceleration
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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