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dc.contributor.authorCancès, Éric
dc.contributor.authorEhrlacher, Virginie
dc.contributor.authorGontier, David
dc.contributor.authorLevitt, Antoine
dc.contributor.authorLombardi, Damiano
dc.date.accessioned2020-06-19T13:20:03Z
dc.date.available2020-06-19T13:20:03Z
dc.date.issued2020
dc.identifier.issn0029-599X
dc.identifier.urihttps://basepub.dauphine.fr/handle/123456789/20888
dc.language.isoenen
dc.subjectSchrödinger operatorsen
dc.subject.ddc515en
dc.titleNumerical quadrature in the Brillouin zone for periodic Schrödinger operatorsen
dc.typeArticle accepté pour publication ou publié
dc.description.abstractenAs a consequence of Bloch’s theorem, the numerical computation of the fermionic ground state density matrices and energies of periodic Schrödinger operators involves integrals over the Brillouin zone. These integrals are difficult to compute numerically in metals due to discontinuities in the integrand. We perform an error analysis of several widely-used quadrature rules and smearing methods for Brillouin zone integration. We precisely identify the assumptions implicit in these methods and rigorously prove error bounds. Numerical results for two-dimensional periodic systems are also provided. Our results shed light on the properties of these numerical schemes, and provide guidance as to the appropriate choice of numerical parameters.en
dc.relation.isversionofjnlnameNumerische Mathematik
dc.relation.isversionofjnlvol144en
dc.relation.isversionofjnlissue3en
dc.relation.isversionofjnldate2020-01
dc.relation.isversionofjnlpages479-526en
dc.relation.isversionofdoi10.1007/s00211-019-01096-wen
dc.relation.isversionofjnlpublisherSpringeren
dc.subject.ddclabelAnalyseen
dc.relation.forthcomingnonen
dc.relation.forthcomingprintnonen
dc.description.ssrncandidatenonen
dc.description.halcandidatenonen
dc.description.readershiprechercheen
dc.description.audienceInternationalen
dc.relation.Isversionofjnlpeerreviewedouien
dc.relation.Isversionofjnlpeerreviewedouien
dc.date.updated2020-06-19T13:15:15Z
hal.person.labIds51621
hal.person.labIds51621
hal.person.labIds60
hal.person.labIds51621
hal.person.labIds542019


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