symclosestwannier

A Python library for Symmetry-Adapted Closest Wannier (SymCW) Tight-Binding model based on Plane-Wave DFT calculation.


Keywords
dft, wannier, function, tight-binding, model, symmetry, materials, science
License
GPL-2.0+
Install
pip install symclosestwannier==1.2.3

Documentation

  • Overview: A Python library to create Symmetry-adapted Closest Wannier (SymCW) tight-binding models based on the Symmetry-Adapted Multipole Basis (SAMB) [1] and the Closest Wannier formalism developed by Taisuke Ozaki [2].

    [1] Hiroaki Kusunose, Rikuto Oiwa, and Satoru Hayami, Symmetry-adapted modeling for molecules and crystals, Phys. Rev. B 107, 195118 (2023). DOI: https://doi.org/10.1103/PhysRevB.107.195118.
    [2] Taisuke Ozaki, Closest Wannier functions to a given set of localized orbitals, arXiv:2306.15296, (2023). URL: https://arxiv.org/abs/2306.15296v2.

  • Authors: Rikuto Oiwa

  • Installation: SymClosestWannier can be installed from PyPI using pip on Python >= 3.9:

    pip install symclosestwannier
    

    You can also visit PyPI or GitHub to download the source.

  • Citing SymClosestWannier: If you are using SymClosestWannier in your scientific research, please help our scientific visibility by citing our work:

    Rikuto Oiwa, Akane Inda, Satoru Hayami, Takuya Nomoto, Ryotaro Arita, and Hiroaki Kusunose, in preparation.
    DOI:

  • Requirements:

    • Symmetry-Adapted Multipole Basis (SAMB) for molecular or crystal are optionally generated by MultiPie.
    • MultiPie library optionally requires TeXLive environment to create LaTeX and PDF files.
    • Molecular or crystal structure files are optionally generated by QtDraw.
  • To Do:

    • add function to read seedname.uHu, seedname.uIu files.