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  • Bouquiaux, Julienorcid-logoInstitute of Condensed Matter and Nanosciences, Université catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium
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  • Giantomassi, Matteoorcid-logoInstitute of Condensed Matter and Nanosciences, Université catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium
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  • Poncé, Samuelorcid-logoInstitute of Condensed Matter and Nanosciences, Université catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium
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  • Jia, Yongchaoorcid-logoYanshan University, Hebei Key Laboratory of Applied Chemistry, Yanshan University, 066004 Qinhuangdao, P. R. China
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  • Gonze, XavierUCLouvain
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Abstract
(en) Lumabi is a Python package within the AbiPy framework (Gonze et al., 2020) that automates the computation of phonon-resolved luminescence spectra of point defects and dopants in inorganic solids using the ABINIT first-principles software (Gonze et al., 2020). The package provides an end-to-end workflow: from ΔSCF density-functional theory calculations with constrained occupations, to the generation of defect phonon modes in large supercells, right through the generation of luminescence spectra based on Huang–Rhys theory (Huang & Rhys, 1950; Jin et al., 2021). Lumabi addresses the growing need for reproducible, automated workflows in defect physics (Bosoni et al., 2024; Lejaeghere et al., 2016), with applications ranging from quantum technologies (Dreyer et al., 2018; Wolfowicz et al., 2021) to phosphors for solid-state lighting (Fang et al., 2022; Lin et al., 2017; Pust et al., 2015). Tutorials and examples are available in the AbiPy Book.
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Bouquiaux, J., Giantomassi, M., Poncé, S., Jia, Y., Mikami, M., & Gonze, X. (2026). Lumabi: a Python package to streamline the computation of phonon-resolved luminescence spectra of defects and dopants in solids. Journal of Open Source Software, 11(121), 9145. https://doi.org/10.21105/joss.09145 (Original work published 2026)