symclosestwannier 1.8.0

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

SymClosestWannier

• 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, Phys. Rev. B 110, 125115, (2024). 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.
  • add SHC, ME response functions.
  • add lindhard function.