AiiDA tight-binding extraction

aiida-tbextraction is an AiiDA plugin for creating first-principles based Wannier tight-binding models. It defines workflows that can be used to automatically run a first-principles calculation, extract a tight-binding model using Wannier90, and perform post-processing steps such as symmetrization with TBmodels. Additionally, the energy windows used in Wannier90 can be automatically optimized, for example to achieve a better band-structure fit.

Please cite:

  • Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations, D. Gresch, Q.S. Wu, G. Winkler, R. Häuselmann, M. Troyer, and A. A. Soluyanov, Phys. Rev Materials 2 (10), 103805 (2018).

  • AiiDA: automated interactive infrastructure and database for computational science, G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky, Comp. Mat. Sci. 111, 218-230 (2016)

  • An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions, A. A. Mostofi, J. R. Yates, G. Pizzi, Y. S. Lee, I. Souza, D. Vanderbilt, N. Marzari Comput. Phys. Commun. 185, 2309 (2014)

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