libwfa: Wavefunction analysis tools for excited and open-shell electronic states

Abstract

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. This article is categorized under: Software > Quantum Chemistry Theoretical and Physical Chemistry > Spectroscopy.