AiiDA Vibroscopy

An AiiDA plugin package for the calculation of infrared and Raman spectra and harmonic phonons using Quantum ESPRESSO and Phonopy. Compute ab-initio vibrational properties in automated fashion and with the use of any functional (and pseudo-potential formalism as well!), such as traditional LDA and GGAs, extended Hubbard functionals, hybrids and more!

New in version 1.2.0:

• New command line interface to submit workflows! 🎮

• New post-processing calculation to compute Pockels tensor! Check out the new tutorial 🚀

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Get started

Instructions to install, configure and setup the plugin package.

To the installation guides

Tutorials

Easy examples to take the first steps with the plugin package.

To the tutorials

How to 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)

Acknowledgements

We acknowledge support from:

The U Bremen Excellence Chair program funded within the scope of the Excellence Strategy of Germany’s federal and state governments.
The MAPEX Center for Materials and Processes.