README.md

aiida-wannier90-workflows

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Advanced AiiDA workflows for automated Wannierisation.

The protocol for automating the construction of Wannier functions is discussed in the articles listed in the Support and citations.

Installation

1. Install latest release by

   pip install aiida-wannier90-workflows

2. Or install the development version by

   git clone https://github.com/aiidateam/aiida-wannier90-workflows.git
   cd aiida-wannier90-workflows/
   pip install -e .

Examples

See the examples folder on how to use the workflows.

Support and citations

If you find this package useful, please cite the following articles

• Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, npj Computational Materials 9, 208 (2023)
  • https://arxiv.org/abs/2303.07877
  • https://www.nature.com/articles/s41524-023-01146-w
  • https://archive.materialscloud.org/record/2023.117
• Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Automated mixing of maximally localized Wannier functions into target manifolds, npj Computational Materials 9, 206 (2023)
  • https://arxiv.org/abs/2306.00678
  • https://www.nature.com/articles/s41524-023-01147-9
  • https://archive.materialscloud.org/record/2023.86
• Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan Yates, Nicola Marzari, Arash Mostofi, Automated high-throughput Wannierisation, npj Computational Materials 6, 66 (2020)
  • https://arxiv.org/abs/1909.00433
  • https://www.nature.com/articles/s41524-020-0312-y
  • https://doi.org/10.24435/materialscloud:2019.0044/v2