AiiDA Quantum ESPRESSO for PHonon#
An AiiDA plugin package that provides advanced workflows for the PHonon code of the Quantum ESPRESSO software suite. Compute with maximum automation and parallelization features phonon related properties with the popular open source DFT code with automatic data provenance provided by AiiDA.
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 work:
Lorenzo Bastonero, Michele Kotiuga, Marnik Bercx, Sebastiaan P. Huber, Nicola Marzari, and Giovanni Pizzi, JOSS (2026)
Please, also cite the AiiDA related works:
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, 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)
And do the same also for the Quantum ESPRESSO code:
Paolo Giannozzi et al., Advanced capabilities for materials modelling with Quantum ESPRESSO J.Phys.:Condens.Matter 29, 465901 (2017)
Paolo Giannozzi et al., QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys. Condens. Matter 21, 395502 (2009)
For the GPU-enabled version of Quantum ESPRESSO:
Paolo Giannozzi et al., Quantum ESPRESSO toward the exascale, J. Chem. Phys. 152, 154105 (2020)
Acknowledgements#
We acknowledge support from:
The NCCR MARVEL funded by the Swiss National Science Foundation. |
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The EU Centre of Excellence “MaX – Materials Design at the Exascale” (Horizon 2020 EINFRA-5, Grant No. 676598). |
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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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