A Python library for Symmetry-Adapted Closest Wannier (SymCW) Tight-Binding model based on Plane-Wave DFT calculation.
Project description
SymClosestWannier
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.
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.
Authors
Rikuto Oiwa
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.
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.
Documentation
Refer to the documentation for detailed installation and usage.
To Do
- add function fo automatically set ket_amn.
- add function to read seedname.uHu, seedname.uIu files.
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