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.
Funding
National Science Foundation. Grant Number: CHE-1856342
Theoretical framework for new magnetic materials for quantum computing and information storage
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