Show simple item record

dc.contributor.authorGarza, Alejandro J.
Scuseria, Gustavo E.
dc.date.accessioned 2017-06-05T17:33:45Z
dc.date.available 2017-06-05T17:33:45Z
dc.date.issued 2015
dc.identifier.citation Garza, Alejandro J. and Scuseria, Gustavo E.. "On the equivalence of LIST and DIIS methods for convergence acceleration." The Journal of Chemical Physics, 142, no. 16 (2015) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4919283.
dc.identifier.urihttps://hdl.handle.net/1911/94769
dc.description.abstract Self-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.language.iso eng
dc.publisher AIP Publishing LLC.
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 On the equivalence of LIST and DIIS methods for convergence acceleration
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 142
dc.citation.issueNumber 16
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1063/1.4919283
dc.identifier.pmid 25933749
dc.type.publication publisher version
dc.citation.articleNumber 164104


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record