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.