Abstract
A 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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
