Visual Analysis of Electronic Densities and Transitions in Molecules

Research focus area – Topological methods for dynamical data
Application – Materials for the future

The transitions are complex quantum mechanical processes, and a detailed analysis requires a breakdown 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 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.

Cycloparaphenylene. Cols. 1, 2 selected isosurfaces for two different NTOs for the hole (col. 1) and particle (col. 2). Col. 3 shows results displaying how the charge changes during the electronic excitation. Cols. 4 and 5 display the corresponding transition diagram between the different molecular groups.

Reference: Bin Masood et al. Visual Analysis of Electronic Densities and Transitions in Molecules, Computer Graphics Forum, 2021.