AiiDA Hubbard

An AiiDA plugin package for the calculation of Hubbard parameters from first-principles using the Quantum ESPRESSO and HP software suite. Compute onsites and intersites Hubbard parameters self-consistently and in automated fashion through state-of-the-art DFPT implementation, leveraging maximal parallel computation over atoms and monochromatic perturbations, along with data provenance provided by AiiDA.

---

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, Cristiano Malica, Eric Macke, Marnik Bercx, Sebastiaan Huber, Iurii Timrov, and Nicola Marzari, First-principles Hubbard parameters with automated and reproducible workflows, npj Comput. Mater. 11, 183 (2025)

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)

Please, also cite the relevant Quantum ESPRESSO and HP references.

Iurii Timrov, Nicola Marzari, and Matteo Cococcioni, HP – A code for the calculation of Hubbard parameters using density-functional perturbation theory, Computer Physics Communication 279, 108455 (2022)

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 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.
The NCCR MARVEL funded by the Swiss National Science Foundation.
The EU Centre of Excellence “MaX – Materials Design at the Exascale” (Horizon 2020 EINFRA-5, Grant No. 676598).
The swissuniversities P-5 project “Materials Cloud”