论文标题
IRREP：对对称特征值和从头开始结构的不可约表示
IrRep: symmetry eigenvalues and irreducible representations of ab initio band structures
论文作者
论文摘要
我们提出IRREP-一种Python代码，该代码计算了晶体固体中电子Bloch状态的对称特征值和它们转换的不可减至的表示。作为输入，它接收了使用最先进的密度功能理论代码（例如VASP，量子意式浓缩咖啡或ABINIT）以及具有与Wannier90接口的任何其他代码。我们的代码适用于230个空间组中的任何一个和双重组中的任何一个材料，可保留有或没有自旋轨道耦合的时间反转对称性，用于原始或常规单位单元格。这使IRREP成为系统地分析频带的连通性和拓扑分类的强大工具，并遵循拓扑量子化学形式主义：IRREP可以生成（物理）基本频段表示和使用Checktopocrication cecktopopocrication of Checktopopicalmat oferine bilba Crylba Crylba Crylba Crystall of Billa cyrrepa，可以生成（物理）基本频段表达和基于对称的基于对称的基于对称的基本频段表示器所需的输入文件。由于其柔性结构，它也特别适用于与其他基于平面波的代码的接口。
We present IrRep - a Python code that calculates the symmetry eigenvalues of electronic Bloch states in crystalline solids and the irreducible representations under which they transform. As input it receives bandstructures computed with state-of-the-art Density Functional Theory codes such as VASP, Quantum Espresso, or Abinit, as well as any other code that has an interface to Wannier90. Our code is applicable to materials in any of the 230 space groups and double groups preserving time-reversal symmetry with or without spin-orbit coupling included, for primitive or conventional unit cells. This makes IrRep a powerful tool to systematically analyze the connectivity and topological classification of bands, as well as to detect insulators with non-trivial topology, following the Topological Quantum Chemistry formalism: IrRep can generate the input files needed to calculate the (physical) elementary band representations and the symmetry-based indicators using the CheckTopologicalMat routine of the Bilbao Crystallographic Server. It is also particularly suitable for interfaces with other plane-waves based codes, due to its flexible structure.
