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Topological data analysis of vortices in the magnetically-induced current density in LiH molecule

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cris.lastimport.scopus2024-02-12T19:36:33Z
dc.abstract.enA novel strategy for extracting axial (AV) and toroidal (TV) vortices in the magnetically-induced current density (MICD) in molecular systems is introduced, and its pilot application to LiH molecule is demonstrated. It exploits differences in the topologies of AV and TV cores and involves two key steps: selecting a scalar function that can describe vortex cores in MICD and its subsequent topological analysis. The scalar function of choice is ΩBα based on the velocity-gradient Ω method known in research on classical flows. The Topological Data Analysis (TDA) is then used to analyze the ΩBα scalar field. In particular, TDA robustly assigns distinct topological features of this field to different vortex types in LiH: AV to saddle-maximum separatrices which connect maxima to 2-saddles located on the domain's boundary, TV to a 1-cycle of the super-level sets of the input data. Both are extracted as the most persistent features of the topologically-simplified ΩBα scalar field.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorOlejniczak, Małgorzata
dc.contributor.authorTierny, Julien
dc.date.accessioned2024-01-26T10:54:29Z
dc.date.available2024-01-26T10:54:29Z
dc.date.issued2023
dc.description.financePublikacja bezkosztowa
dc.description.number8
dc.description.volume25
dc.identifier.doi10.1039/D2CP05893F
dc.identifier.issn1463-9076
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/123488
dc.identifier.weblinkhttp://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP05893F
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.relation.pages5942-5947
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleTopological data analysis of vortices in the magnetically-induced current density in LiH molecule
dc.typeJournalArticle
dspace.entity.typePublication