Comparison of self-consistent field convergence acceleration techniques

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dc.citation.articleNumber54110
dc.citation.issueNumber5
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber137
dc.contributor.authorGarza, Alejandro J.
dc.contributor.authorScuseria, Gustavo E.
dc.date.accessioned2017-05-03T21:11:46Z
dc.date.available2017-05-03T21:11:46Z
dc.date.issued2012
dc.description.abstractThe recently proposed ADIIS and LIST methods for accelerating self-consistent field (SCF) convergence are compared to the previously proposed energy-DIIS (EDIIS) + DIIS technique. We here show mathematically that the ADIIS functional is identical to EDIIS for Hartree-Fock wavefunctions. Convergence failures of EDIIS + DIIS reported in the literature are not reproduced with our codes. We also show that when correctly implemented, the EDIIS + DIIS method is generally better than the LIST methods, at least for the cases previously examined in the literature. We conclude that, among the family of DIIS methods, EDIIS + DIIS remains the method of choice for SCF convergence acceleration.
dc.identifier.citationGarza, Alejandro J. and Scuseria, Gustavo E.. "Comparison of self-consistent field convergence acceleration techniques." <i>The Journal of Chemical Physics,</i> 137, no. 5 (2012) American Institute of Physics: https://doi.org/10.1063/1.4740249.
dc.identifier.doihttps://doi.org/10.1063/1.4740249
dc.identifier.urihttps://hdl.handle.net/1911/94152
dc.language.isoeng
dc.publisherAmerican Institute of Physics
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.titleComparison of self-consistent field convergence acceleration techniques
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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