WannSymm: a symmetry analysis code for Wannier orbitals

DOI10.1016/J.CPC.2021.108196arXiv2110.11764OpenAlexW3205541455MaRDI QIDQ6156971FDOQ6156971

Chenchao Xu, S. Q. Wu, Guo-Xiang Zhi, Fanlong Ning, Chao Cao

Publication date: 19 June 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: We derived explicit expressions of symmetry operators on Wannier basis, and implemented these operators in WannSymm software. Based on this implementation, WannSymm can i) symmetrize the real-space Hamiltonian output from Wannier90 code, ii) generate symmetry operators of the little group at a specific k-point, and iii) perform symmetry analysis for Wannier band structure. In general, symmetrized Hamiltonians yield improved results compared with the original ones when they are employed for nodal structure searching, surface Green's function calculations, and other model calculations.

Full work available at URL: https://arxiv.org/abs/2110.11764

zbMATH Keywords

symmetryband structureWannier functions

Mathematics Subject Classification ID

Fundamental solutions, Green's function methods, etc. for initial value and initial-boundary value problems involving PDEs (65M80)

Cites Work

• Electronic structure calculations of solids using the WIEN2k package for material sciences
• Title not available (Why is that?)
• Title not available (Why is that?)
• \texttt{WannierTools}: an open-source software package for novel topological materials

Cited In (2)

• Construction of maximally-localized Wannier functions using crystal symmetry
• WanTiBEXOS: a Wannier based tight binding code for electronic band structure, excitonic and optoelectronic properties of solids

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