aiida-epw

This is an AiiDA plugin for EPW.

Installation

To install from source, execute:

git clone git@github.com:aiidaplugins/aiida-epw.git
pip install aiida-epw

Features

Currently, aiida-epw supports the following workflows:

• EpwPrepWorkChain contains the work chain used to perform EPW coarse grid Fourier transform to real-space
• EpwBaseWorkChain contains base work chain to define momentum grids, validate inputs etc
• SuperConWorkChain contains a work chain to compute superconductivity properties. See M. Bercx et al., PRX Energy 4, 033012 (2025) for more information.
• mobility.py contains a work chain to compute carrier transport properties - WIP.

Acknowledgements

This work was supported by the Belgian Fund for Scientific Research - FNRS.

License

MIT

Contact

aiida-epw is developed and maintained by

• Marnik Bercx
• Samuel Poncé - samuel.ponce@uclouvain.be
• Yiming Zhang - yiming.zhang@uclouvain.be