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Irvsp: To obtain irreducible representations of electronic states in the VASP
Computer Physics Communications ( IF 7.2 ) Pub Date : 2021-04-01 , DOI: 10.1016/j.cpc.2020.107760
Jiacheng Gao , Quansheng Wu , Clas Persson , Zhijun Wang

We present an open-source program "irvsp", to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wave functions ($e.g.$ WAVECAR) and space group operators (listed in OUTCAR), which are generated by the VASP package. This program computes the traces of matrix presentations and determines the corresponding irreducible representations for all energy bands and all the $k$-points in the three-dimensional Brillouin zone. It also works with spin-orbit coupling (SOC), $i.e.$, for double groups. It is in particular useful to analyze energy bands, their connectivities, and band topology, after the establishment of the theory of topological quantum chemistry. In addition, the code has been also extended to (Wannier-based) tight-binding Hamiltonians. A sister program "ir2tb" is presented as well.

中文翻译:

Irvsp:在 VASP 中获得电子状态的不可约表示

我们提出了一个开源程序“irvsp”,用于计算所有 230 个空间群的电子状态的不可约表示,并提供与 Vienna ab-initio Simulation Package 的接口。该代码由基于平面波的波函数 ($eg$ WAVECAR) 和空间群算子(列在 OUTCAR 中)提供,它们由 VASP 包生成。该程序计算矩阵表示的迹线,并确定所有能带和三维布里渊区中所有 $k$ 点的相应不可约表示。它还适用于双群的自旋轨道耦合 (SOC),$ie$。在拓扑量子化学理论建立之后,分析能带、它们的连通性和能带拓扑特别有用。此外,该代码也已扩展到(基于 Wannier 的)紧约束哈密顿量。还介绍了姊妹程序“ir2tb”。
更新日期:2021-04-01
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