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)