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dc.contributor.authorTantardini, Christian
dc.contributor.authorRemigio, Roberto Di
dc.contributor.authorBjørgve, Magnar
dc.contributor.authorJensen, Stig Rune
dc.contributor.authorFrediani, Luca
dc.date.accessioned2024-01-25T09:14:19Z
dc.date.available2024-01-25T09:14:19Z
dc.date.issued2024-01-01
dc.description.abstractNew techniques in core–electron spectroscopy are necessary to resolve the structures of oxides of f-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum chemical methods must be developed to calculate core spectroscopic properties in such materials. In this contribution, we present an important development in this direction, extending our fully adaptive real-space multiwavelet basis framework to tackle the four-component Dirac-Coulomb-Breit Hamiltonian. We show that multiwavelets can reproduce one-dimensional grid-based approaches. They are however a fully three-dimensional approach which can later be extended to molecules and materials. Our multiwavelet implementation attained precise results irrespective of the chosen nuclear model, provided that the error threshold is tight enough and that the chosen polynomial basis is sufficiently large. Furthermore, our results confirmed that in two-electron species, the magnetic and Gauge contributions from s-orbitals are identical in magnitude and can account for the experimental evidence from K and L edges.en_US
dc.identifier.citationTantardini, Remigio, Bjørgve, Jensen, Frediani. Full Breit Hamiltonian in the Multiwavelets Framework. Journal of Chemical Theory and Computation. 2023en_US
dc.identifier.cristinIDFRIDAID 2229723
dc.identifier.doi10.1021/acs.jctc.3c01056
dc.identifier.issn1549-9618
dc.identifier.issn1549-9626
dc.identifier.urihttps://hdl.handle.net/10037/32727
dc.language.isoengen_US
dc.publisherACS Publicationsen_US
dc.relation.ispartofBjørgve, M. (2024). Unleashing the VAMPyR. A Python Journey into the Realm of Multiwavelets and Quantum Chemisty. (Doctoral thesis). <a href=https://hdl.handle.net/10037/33245>https://hdl.handle.net/10037/33245</a>.
dc.relation.journalJournal of Chemical Theory and Computation
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2023 The Author(s)en_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0en_US
dc.rightsAttribution 4.0 International (CC BY 4.0)en_US
dc.titleFull Breit Hamiltonian in the Multiwavelets Frameworken_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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Attribution 4.0 International (CC BY 4.0)
Med mindre det står noe annet, er denne innførselens lisens beskrevet som Attribution 4.0 International (CC BY 4.0)