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!
Instructions to install, configure and setup the plugin package.
Easy examples to take the first steps with the plugin package.
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, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V. Yakutovich, Casper W. Andersen, Francisco F. Ramirez, Carl S. Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, and Giovanni Pizzi, AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020)
Martin Uhrin, Sebastiaan. P. Huber, Jusong Yu, Nicola Marzari, and Giovanni Pizzi, 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.
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. |
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The MAPEX Center for Materials and Processes. |
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