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A variational method for relativistic computations in atomic and molecular physics

dc.contributor.authorDolbeault, Jean
HAL ID: 87
ORCID: 0000-0003-4234-2298
dc.contributor.authorEsteban, Maria J.
HAL ID: 738381
ORCID: 0000-0003-1700-9338
dc.contributor.authorSéré, Eric
HAL ID: 171149
dc.date.accessioned2011-06-15T14:43:24Z
dc.date.available2011-06-15T14:43:24Z
dc.date.issued2003
dc.identifier.urihttps://basepub.dauphine.fr/handle/123456789/6512
dc.language.isoenen
dc.subjectquantum chemistryen
dc.subjectrelativistic quantum mechanicsen
dc.subjectrelativistic models for atoms and moleculesen
dc.subjectcomputational methodsen
dc.subjectab initio methodsen
dc.subjectbasis setsen
dc.subjectB-splinesen
dc.subjectDirac operatorsen
dc.subjecteffective Hamiltoniansen
dc.subjectVariational methodsen
dc.subjectmin–maxen
dc.subjectminimizationen
dc.subjectcontinuous spectrumen
dc.subjecteigenvaluesen
dc.subjectRayleigh–Ritz techniqueen
dc.subjectminimizationen
dc.subjectvariational collapseen
dc.subjectspurious statesen
dc.subjecttwo components spinorsen
dc.subject.ddc515en
dc.titleA variational method for relativistic computations in atomic and molecular physicsen
dc.typeArticle accepté pour publication ou publié
dc.description.abstractenThis article is devoted to a two-spinor characterization of energy levels of Dirac operators based at a theoretical level on a rigorous variational method, with applications in atomic and molecular physics. This provides a numerical method that is free of the numerical drawbacks often present in discretized relativistic approaches. It is moreover independent of the geometry and monotone: Eigenvalues are approximated from above. We illustrate our numerical approach by the computation of the ground state in atomic and diatomic configurations using B-splines.en
dc.relation.isversionofjnlnameInternational Journal of Quantum Chemistry
dc.relation.isversionofjnlvol93en
dc.relation.isversionofjnlissue3en
dc.relation.isversionofjnldate2003
dc.relation.isversionofjnlpages149-155en
dc.relation.isversionofdoihttp://dx.doi.org/10.1002/qua.10549en
dc.description.sponsorshipprivateouien
dc.relation.isversionofjnlpublisherWileyen
dc.subject.ddclabelAnalyseen


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