Wannier函数
对称(几何)
哈密顿量(控制论)
对称群
原子轨道
基础(线性代数)
数学
物理
数学物理
理论物理学
量子力学
几何学
数学优化
电子
作者
Guoxiang Zhi,Chenchao Xu,Siqi Wu,Fanlong Ning,Chao Cao
标识
DOI:10.1016/j.cpc.2021.108196
摘要
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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