WannSymm: a symmetry analysis code for Wannier orbitals

DOI10.1016/J.CPC.2021.108196MaRDI QIDQ6156971zbMATH OpenOpenAlexFDO

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

Publication date 19 June 2023

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

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)

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.

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Cites work

• scientific article; zbMATH DE number 3025850 (Why is no real title available?)
• scientific article; zbMATH DE number 3026198 (Why is no real title available?)
• Electronic structure calculations of solids using the WIEN2k package for material sciences
• \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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