Topological Data Analysis for Quantum Chemistry Practices
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Topological Data Analysis for Quantum Chemistry Practices

Topological Data Analysis for Quantum Chemistry Practices


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About the Book

This book provides a practical introduction to topological methods for data analysis, specifically applied to problems in quantum chemistry. The book begins with an introduction to Morse theory, as well as persistent homology and discrete Morse theory, which are fundamental tools in topological data analysis that are particularly relevant to quantum chemistry. The computational aspects of these methods are clearly described. The book then focuses on selected concepts in quantum chemistry, such as the chemical bond, electron delocalization, and aromaticity, which can be analyzed in terms of molecular descriptors derived from molecular densities (e.g. electron density, spin density, current density) and potentials (e.g. molecular electrostatic potential), and presents their topological interpretation. This is followed by a series of detailed use cases in quantum chemistry, where methods from topological data analysis are applied to few selected chemical concepts, which will be employed to address some of the universal questions encountered in chemistry e.g. how these molecules interact?. All of the examples provided in the book are accompanied by python scripts using the Topology ToolKit, an open-source library for topological data analysis, so that readers are able to reproduce the use cases presented. The book concludes with discussion on the future research perspectives for interdisciplinary research in quantum chemistry, mathematics and computer science.


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Product Details
  • ISBN-13: 9781119826972
  • Publisher: John Wiley & Sons Inc
  • Publisher Imprint: Standards Information Network
  • Language: English
  • ISBN-10: 1119826977
  • Publisher Date: 03 Feb 2025
  • Binding: Digital (delivered electronically)
  • No of Pages: 352


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