On The Computation Of Large-scale Self-consistent-field Iterations

dc.creatorGomes
dc.creatorF. M.; Martinez
dc.creatorJ. M.; Raydan
dc.creatorM.
dc.date2017
dc.datemaio
dc.date2017-11-13T13:55:33Z
dc.date2017-11-13T13:55:33Z
dc.date.accessioned2018-03-29T06:08:59Z
dc.date.available2018-03-29T06:08:59Z
dc.identifierJournal Of Mathematical Chemistry . Springer, v. 55, p. 1158 - 1172, 2017.
dc.identifier0259-9791
dc.identifier1572-8897
dc.identifierWOS:000399151000003
dc.identifier10.1007/s10910-017-0731-2
dc.identifierhttps://link-springer-com.ez88.periodicos.capes.gov.br/article/10.1007%2Fs10910-017-0731-2
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/329667
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1366692
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionThe computation of the subspace spanned by the eigenvectors associated to the N lowest eigenvalues of a large symmetric matrix (or, equivalently, the projection matrix onto that subspace) is a difficult numerical linear algebra problem when the dimensions involved are very large. These problems appear when one employs the self-consistent-field fixed-point algorithm or its variations for electronic structure calculations, which requires repeated solutions of the problem for different data, in an iterative context. The naive use of consolidated packages as Arpack does not lead to practical solutions in large-scale cases. In this paper we combine and enhance well-known purification iterative schemes with a specialized use of Arpack (or any other eigen-package) to address these large-scale challenging problems.
dc.description55
dc.description5
dc.description1158
dc.description1172
dc.descriptionPRONEX-CNPq/FAPERJ [E-26/111.449/2010-APQ1]
dc.descriptionFAPESP [2010/10133-0, 2013/05475-7, 2013/07375-0]
dc.descriptionNational Project on Industrial Mathematics
dc.descriptionCNPq [400926/2013-0]
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.languageEnglish
dc.publisherSpringer
dc.publisherNew York
dc.relationJournal of Mathematical Chemistry
dc.rightsfechado
dc.sourceWOS
dc.subjectSubspace Projection Matrix
dc.subjectElectronic Structure Calculations
dc.subjectLarge-scale Eigenvalue Calculations
dc.titleOn The Computation Of Large-scale Self-consistent-field Iterations
dc.typeArtículos de revistas


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