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hal.structure.identifierCentre de physique moléculaire optique et hertzienne [CPMOH]
dc.contributor.authorFOERSTER, Dietrich
dc.date.created2007-07-30
dc.date.issued2008-01-16
dc.identifier.issn0021-9606
dc.description.abstractEnWe propose a direct method for reducing the dimension of the space of orbital products that occur, for example, in the calculation of time dependent density functional theory linear response and in Hedin's GW approximation to the electron propagator. We do this by defining, within the linear space of orbital products, a subspace of dominant directions that are associated with a certain eigenvalue problem. These directions span the entire linear space of products with an error that decreases approximately exponentially with their number. Our procedure works best for atomic orbitals of finite range and it avoids the use of extra sets of auxiliary fit functions.
dc.language.isoen
dc.publisherAmerican Institute of Physics
dc.title.enElimination, in electronic structure calculations, of redundant orbital products
dc.typeArticle de revue
dc.identifier.doi10.1063/1.2821021
dc.subject.halPhysique [physics]/Physique [physics]/Analyse de données, Statistiques et Probabilités [physics.data-an]
bordeaux.journalJournal of Chemical Physics
bordeaux.page034108
bordeaux.volume128
bordeaux.peerReviewedoui
hal.identifierhal-00346568
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00346568v1
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