AiiDAlab Quantum ESPRESSO plugin: HP

A plugin for running hp calculations inside the AiiDAlab Quantum ESPRESSO App.

Contents

• Installation
• How to calculate Hubbard parameters
  • Overview
  • Steps
  • Another example
  • Questions

How to cite

If you use this plugin in your research, please cite:

Wang, X., Bainglass, E., Bonacci, M., Ortega-Guerrero, A. et al. Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app npj. Comput. Mater. 12, 72 (2026). https://doi.org/10.1038/s41524-025-01936-4

Bastonero, L., Malica, C., Macke, E., Bercx, M., Huber, S., Timrov, I., Marzari, N. First-principles Hubbard parameters with automated and reproducible workflows npj. Comput. Mater. 11, 183 (2025). https://doi.org/10.1038/s41524-025-01685-4

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Acknowledgements

We acknowledge support from:

• MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation.

• MaX European Centre of Excellence funded by the Horizon 2020 EINFRA-5 program (Grant No. 676598).

• DOME 4.0 project funded by the EU Horizon 2020 Research and Innovation Programme (Grant No. 953163).