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Visual Analysis of Electronic Densities and Transitions in Molecules

Masood, TB and Thygesen, SS and Linares, M and Abrikosov, AI and Natarajan, V and Hotz, I (2021) Visual Analysis of Electronic Densities and Transitions in Molecules. In: Computer Graphics Forum, 40 (3). pp. 287-298.

Full text not available from this repository.
Official URL: https://doi.org/10.1111/cgf.14307


The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed analysis requires a breakdown of these processes into components that can be interpreted via characteristic chemical properties. We approach these tasks by providing a detailed analysis of the electron density field. This entails methods to quantify and visualize electron localization and transfer from molecular subgroups combining spatial and abstract representations. The core of our method uses geometric segmentation of the electronic density field coupled with a graph-theoretic formulation of charge transfer between molecular subgroups. The design of the methods has been guided by the goal of providing a generic and objective analysis following fundamental concepts. We illustrate the proposed approach using several case studies involving the study of electronic transitions in different molecular systems. © 2021 The Author(s) Computer Graphics Forum © 2021 The Eurographics Association and John Wiley & Sons Ltd. Published by John Wiley & Sons Ltd.

Item Type: Journal Article
Publication: Computer Graphics Forum
Publisher: John Wiley and Sons Inc
Additional Information: The copyright for this article belongs to Authors
Keywords: Charge transfer; Graph theory; Molecules; Quantum chemistry; Quantum theory, Abstract representation; Electron localizations; Electronic density; Electronic transition; Fundamental concepts; Molecular systems; Objective analysis; Quantum mechanical process, Chemical analysis
Department/Centre: Division of Electrical Sciences > Computer Science & Automation
Date Deposited: 20 Nov 2021 11:36
Last Modified: 20 Nov 2021 11:36
URI: http://eprints.iisc.ac.in/id/eprint/69905

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