用于电子跃迁视觉分析的分割驱动剥离方法
Segmentation Driven Peeling for Visual Analysis of Electronic Transitions
AI总结：
本文提出了一种基于双变量场视觉分析研究分子电子跃迁的新方法，通过连续散点图和分割驱动的剥离操作识别供体与受体，并成功应用于局部激发和电荷转移激发的分析。
摘要：
分子中因吸收或发射光而引起的电子跃迁是一个复杂的量子力学过程。其研究在新型材料设计中起着重要作用。该研究中一个常见且具有挑战性的任务是确定这些电子跃迁的性质，即分子的哪些子基团通过提供或接受电子参与了跃迁，随后研究不同跃迁或分子构象下供体-受体行为的变化。本文提出了一种基于双变量场视觉分析来研究电子跃迁的新方法，即空穴和粒子自然跃迁轨道（NTO）中的电子密度。该视觉分析侧重于与空间域关联的双变量场的连续散点图（CSP）。该方法支持在CSP中进行选择，并在空间域中可视化为纤维表面，以及原子的分组和密度场的分割以剥离CSP。该剥离操作是视觉分析过程的核心，有助于识别供体和受体。我们研究了不同的分子系统，通过识别局部激发和电荷转移激发来证明该方法的实用性。
英文摘要：
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.
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