SymClosestWannier

• Overview: A Python library to create Symmetry-adapted Closest Wannier (SymCW) tight-binding models [1] based on the Symmetry-Adapted Multipole Basis (SAMB) [2] and the Closest Wannier formalism developed by Taisuke Ozaki [3].

  [1] Rikuto Oiwa, Akane Inda, Satoru Hayami, Takuya Nomoto, Ryotaro Arita, and Hiroaki Kusunose, Symmetry-adapted closest Wannier modeling based on complete multipole basis set, Phys. Rev. B 112, 035116 (2025). DOI: https://doi.org/10.1103/2s5q-p42x

  [2] 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.
  

  [3] Taisuke Ozaki, Closest Wannier functions to a given set of localized orbitals, Phys. Rev. B 110, 125115, (2024). DOI: https://doi.org/10.1103/PhysRevB.110.125115.

• Authors: Rikuto Oiwa

• Installation: SymClosestWannier can be installed from PyPI using pip on Python >= 3.12:

  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:

  [1] Rikuto Oiwa, Akane Inda, Satoru Hayami, Takuya Nomoto, Ryotaro Arita, and Hiroaki Kusunose, Symmetry-adapted closest Wannier modeling based on complete multipole basis set, Phys. Rev. B 112, 035116 (2025). DOI: https://doi.org/10.1103/2s5q-p42x

  [2] 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.
  

  [3] Taisuke Ozaki, Closest Wannier functions to a given set of localized orbitals, Phys. Rev. B 110, 125115, (2024). DOI: https://doi.org/10.1103/PhysRevB.110.125115.

• Requirements:

  • Symmetry-Adapted Multipole Basis (SAMB) for molecular or crystal, needed only for symmetrization, are generated by MultiPie, which is installed together with SymClosestWannier.
  • MultiPie library optionally requires TeXLive environment to create LaTeX and PDF files.
  • Molecular or crystal structure files are optionally generated by QtDraw.

• See also:

  • user guide