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Topological analysis of density fields: An evaluation of segmentation methods
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering. (Scientific Visualization Group)ORCID iD: 0000-0002-3322-0646
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering. (Scientific Visualization Group)ORCID iD: 0000-0001-5352-1086
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering. (Scientific Visualization Group)ORCID iD: 0000-0003-1511-5006
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-7285-0483
2021 (English)In: Computers & graphics, ISSN 0097-8493, E-ISSN 1873-7684, Vol. 98, p. 231-241Article in journal (Refereed) Published
Abstract [en]

Topological and geometric segmentation methods provide powerful concepts for detailed field analysis and visualization. However, when it comes to a quantitative analysis that requires highly accurate geometric segmentation, there is a large discrepancy between the promising theory and the available computational approaches. In this paper, we compare and evaluate various segmentation methods with the aim to identify and quantify the extent of these discrepancies. Thereby, we focus on an application from quantum chemistry: the analysis of electron density fields. It is a scalar quantity that can be experimentally measured or theoretically computed. In the evaluation we consider methods originating from the domain of quantum chemistry and computational topology. We apply the methods to the charge density of a set of crystals and molecules. Therefore, we segment the volumes into atomic regions and derive and compare quantitative measures such as total charge and dipole moments from these regions. As a result, we conclude that an accurate geometry determination can be crucial for correctly segmenting and analyzing a scalar field, here demonstrated on the electron density field.

Place, publisher, year, edition, pages
Elsevier, 2021. Vol. 98, p. 231-241
Keywords [en]
Topological data analysis, Scalar fields, Morse–Smale complex, Voronoi diagram, Numerical methods, Visualization
National Category
Computer and Information Sciences
Identifiers
URN: urn:nbn:se:liu:diva-177624DOI: 10.1016/j.cag.2021.05.015ISI: 000684519700007OAI: oai:DiVA.org:liu-177624DiVA, id: diva2:1575592
Funder
Swedish Research Council, 2018-07085Swedish Research Council, 2019-05487
Note

Funding: Excellence Center at Linkoping and Lund in Information Technology (ELLIIT); Swedish e-Science Research Centre (SeRC); Swedish Research Council (VR)Swedish Research Council [2018-07085, 2019-05487]; Swedish Research CouncilSwedish Research CouncilEuropean Commission [2018-05973]

Available from: 2021-06-30 Created: 2021-06-30 Last updated: 2021-09-01Bibliographically approved

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Abrikosov, Alexei I.Masood, Talha BinFalk, MartinHotz, Ingrid
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CiteExportLink to record
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