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dc.contributor.authorGarza, Alejandro J.
Scuseria, Gustavo E.
dc.date.accessioned 2017-05-03T21:11:46Z
dc.date.available 2017-05-03T21:11:46Z
dc.date.issued 2012
dc.identifier.citation Garza, Alejandro J. and Scuseria, Gustavo E.. "Comparison of self-consistent field convergence acceleration techniques." The Journal of Chemical Physics, 137, no. 5 (2012) American Institute of Physics: https://doi.org/10.1063/1.4740249.
dc.identifier.urihttps://hdl.handle.net/1911/94152
dc.description.abstract The 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.language.iso eng
dc.publisher American Institute of Physics
dc.rights Article 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.title Comparison of self-consistent field convergence acceleration techniques
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 137
dc.citation.issueNumber 5
dc.type.dcmi Text
dc.identifier.doihttps://doi.org/10.1063/1.4740249
dc.identifier.pmid 22894335
dc.type.publication publisher version
dc.citation.articleNumber 054110


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