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Coulomb potentials and Taylor expansions in time-dependent density-functional theory

hal.structure.identifier
dc.contributor.authorFournais, Søren
hal.structure.identifier
dc.contributor.authorLampart, Jonas
HAL ID: 174062
ORCID: 0000-0002-6980-3800
hal.structure.identifier
dc.contributor.authorLewin, Mathieu
HAL ID: 1466
ORCID: 0000-0002-1755-0207
hal.structure.identifier
dc.contributor.authorSørensen, Thomas Østergaard
dc.date.accessioned2017-03-15T15:19:38Z
dc.date.available2017-03-15T15:19:38Z
dc.date.issued2016
dc.identifier.issn2469-9934
dc.identifier.urihttps://basepub.dauphine.fr/handle/123456789/16367
dc.language.isoenen
dc.subjectTDDFTen
dc.subject.ddc520en
dc.titleCoulomb potentials and Taylor expansions in time-dependent density-functional theoryen
dc.typeArticle accepté pour publication ou publié
dc.description.abstractenWe investigate when Taylor expansions can be used to prove the Runge-Gross theorem, which is at the foundation of time-dependent density-functional theory (TDDFT). We start with a general analysis of the conditions for the Runge-Gross argument, especially the time differentiability of the density. The latter should be questioned in the presence of singular (e.g., Coulomb) potentials. Then we show that a singular potential in a one-body operator considerably decreases the class of time-dependent external potentials to which the original argument can be applied. A two-body singularity has an even stronger impact and an external potential is essentially incompatible with it. For the Coulomb interaction and all reasonable initial many-body states, the Taylor expansion only exists to a finite order, except for constant external potentials. Therefore, high-order Taylor expansions are not the right tool to study atoms and molecules in TDDFT.en
dc.relation.isversionofjnlnamePhysical Review A
dc.relation.isversionofjnlvol93en
dc.relation.isversionofjnlissue6en
dc.relation.isversionofjnldate2016
dc.relation.isversionofjnlpagesn°062510en
dc.relation.isversionofdoi10.1103/PhysRevA.93.062510en
dc.identifier.urlsitehttps://arxiv.org/abs/1603.02219v2en
dc.relation.isversionofjnlpublisherAmerican Physical Societyen
dc.subject.ddclabelSciences connexes (physique, astrophysique)en
dc.relation.forthcomingnonen
dc.relation.forthcomingprintnonen
dc.description.ssrncandidatenonen
dc.description.halcandidatenonen
dc.description.readershiprechercheen
dc.description.audienceInternationalen
dc.relation.Isversionofjnlpeerreviewednonen
dc.relation.Isversionofjnlpeerreviewednonen
dc.date.updated2017-03-09T13:52:36Z
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