Supplementary Information Files for: libwfa: Wavefunction analysis tools for excited and open‐shell electronic states

Supplementary Information Files for: libwfa: Wavefunction analysis tools for excited and open‐shell electronic states<br>An open-source software library for wavefunction analysis, libwfa, provides a comprehensive and flexible toolbox for post-processing excited-state calculations, featuring a hierarchy of interconnected visual and quantitative analysis methods. These tools afford compact graphical representations of various excited-state processes, provide detailed insight into electronic structure, and are suitable for automated processing of large data sets. The analysis is based on reduced quantities, such as state and transition density matrices (DMs), and allows one to distill simple molecular orbital pictures of physical phenomena from intricate correlated wavefunctions. The implemented descriptors provide a rigorous link between many-body wavefunctions and intuitive physical and chemical models, for example, exciton binding, double excitations, orbital relaxation, and polyradical character. A broad range of quantum-chemical methods is interfaced with libwfa via a uniform interface layer in the form of DMs. This contribution reviews the structure of libwfa and highlights its capabilities by several representative use cases.<br>

配套信息文件：libwfa——面向激发态与开壳层电子态的波函数分析工具
作为一款开源波函数分析软件库，libwfa为激发态计算的后处理工作提供了全面且灵活的工具箱，集成了一套层级化且相互关联的可视化与量化分析方法体系。该工具集可针对各类激发态过程生成简洁紧凑的图形化表征，深入解析电子结构特性，同时适配大规模数据集的自动化处理流程。其分析基于约化物理量，例如态密度矩阵与跃迁密度矩阵（Density Matrices, DMs），能够从复杂的关联多体波函数中提炼出物理现象的简洁分子轨道图像。所实现的各类描述符可在多体波函数与直观的物理、化学模型之间建立严谨的关联，涵盖激子结合、双激发、轨道弛豫以及多自由基特征等多个研究场景。目前已有大量量子化学计算方法可通过以密度矩阵为载体的统一接口层与libwfa实现对接。
本文对libwfa的整体架构进行了系统综述，并通过数个典型应用案例展示其核心功能与性能优势。