Segmentation Driven Peeling for Visual Analysis of Electronic Transitions

TL;DR

This paper introduces a novel visualization method using segmentation and peeling of continuous scatter plots to analyze electronic transitions in molecules, aiding in identifying donor-acceptor regions and understanding charge transfer mechanisms.

Contribution

The paper presents a new visual analysis approach based on CSP peeling and segmentation to study electronic transitions, which improves the identification of donor and acceptor regions in molecules.

Findings

Effective identification of donor and acceptor regions in molecular systems.

Application to local excitation and charge transfer studies.

Enhanced understanding of electron density variations during transitions.

Abstract

Electronic transitions in molecules due to absorption or emission of light is a complex quantum mechanical process. Their study plays an important role in the design of novel materials. A common yet challenging task in the study is to determine the nature of those electronic transitions, i.e. which subgroups of the molecule are involved in the transition by donating or accepting electrons, followed by an investigation of the variation in the donor-acceptor behavior for different transitions or conformations of the molecules. In this paper, we present a novel approach towards the study of electronic transitions based on the visual analysis of a bivariate field, namely the electron density in the hole and particle Natural Transition Orbital (NTO). The visual analysis focuses on the continuous scatter plots (CSPs) of the bivariate field linked to their spatial domain. The method supports selections in the CSP visualized as fiber surfaces in the spatial domain, the grouping of atoms, and segmentation of the density fields to peel the CSP. This peeling operator is central to the visual analysis process and helps identify donors and acceptors. We study different molecular systems, identifying local excitation and charge transfer excitations to demonstrate the utility of the method.