Cite

If you use this plugin for your research, please cite the following works:

Lorenzo Bastonero and Nicola Marzari, Automated all-functionals infrared and Raman spectra, npj Computational Materials 10, 55 (2024)

Sebastiaan. P. Huber et al., AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020)

Martin Uhrin et al., Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows, Computational Materials Science 187, 110086 (2021)

Please, also cite the underlying Quantum ESPRESSO and Phonopy codes references.

If you also calculate the Pockels tensors in a post-processing step, please also consider to cite:

Virginie de Mestral el al., Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate, Phys. Rev. B 111, 184306 (2025)