Visual Analysis of Electronic Densities and Transitions in Molecules

• 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.
• Format: Article
• Language: English
• 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
• ISSN: 0167-7055; 1467-8659
• DOI: 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 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.