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Visual Analysis of Electronic Densities and Transitions in Molecules

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 compone...

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Published in:Computer graphics forum 2021-06, Vol.40 (3), p.287-298
Main Authors: Masood, T. Bin, Thygesen, S.S., Linares, M., Abrikosov, A. I., Natarajan, V., Hotz, I.
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container_title Computer graphics forum
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creator Masood, T. Bin
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description 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 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.
doi_str_mv 10.1111/cgf.14307
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source Art & Architecture Source; Wiley-Blackwell Read & Publish Collection; BSC - Ebsco (Business Source Ultimate)
subjects Applied computing → Chemistry
CCS Concepts
Charge transfer
Chemical properties
Electron density
Electron transitions
electronic charge density
electronic transition
Human‐centered computing → Scientific visualization
Light emission
Quantum mechanics
Scientific visualization
Segmentation
Subgroups
Visualization techniques
title Visual Analysis of Electronic Densities and Transitions in Molecules
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