Abstract

The scientific visualization of levels and transitions in atomic systems, which is usually implemented in the form of the Grotrian diagrams, is essential for analytical work with electronic structure and also for training specialists in the field of spectroscopy. At present, such diagrams can be generated by special programs using data from spectroscopic databases. In contrast to printed graphics, images that are processed and represented by a computer can have properties of interactivity and dynamics, which makes the work with them more efficient. It can be expected that the machine visualization is capable to bring to life alternative types of graphical representations of electronic structure, which could not be realized before due to their complexity or other reasons. We propose a new type of diagrams of electronic structure, called quantograms, with a focus on computer generation in combination with an interactive dynamic representation of the results. In this paper, we describe the idea of this new diagram technique and its main features and discuss our experience with implementation of the software for generating the quantograms using the data from the spectral databases.

中文翻译：

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量子图作为一种新的原子系统电子结构可视化技术

摘要

原子系统中能级和跃迁的科学可视化（通常以 Grotrian 图的形式实现）对于电子结构的分析工作以及光谱学领域的培训专家至关重要。目前，这种图表可以通过特殊程序使用光谱数据库中的数据生成。与印刷图形相比，由计算机处理和表示的图像具有交互性和动态性的特性，这使得使用它们的工作更加高效。可以预期，机器可视化能够使电子结构的替代类型的图形表示栩栩如生，这是以前由于其复杂性或其他原因而无法实现的。我们提出了一种新型的电子结构图，称为量子图，专注于计算机生成以及结果的交互式动态表示。在本文中，我们描述了这种新图表技术的思想及其主要特征，并讨论了我们在使用光谱数据库中的数据生成量子图的软件实现方面的经验。