论文标题
Qeirreps：用于计算Bloch波函数不可还原表示的量子意式咖啡的开源程序
qeirreps: an open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions
论文作者
论文摘要
固体中的Bloch波形形成了晶体对称性的表示。最近的研究表明，频带结构中的对称表示可用于诊断弱相互作用材料的拓扑特性。在这项工作中，我们引入了一个开源程序Qeirreps，该程序基于量子意式浓缩咖啡的输出文件计算频段结构中的表示字符。我们的程序还计算Z4索引，即具有倒置对称性的材料，在所有时间反转的动量中的反转均方一数之和。与对称指标方法结合使用时，该程序可用于探索新的拓扑材料。
Bloch wavefunctions in solids form a representation of crystalline symmetries. Recent studies revealed that symmetry representations in band structure can be used to diagnose the topological properties of weakly interacting materials. In this work, we introduce an open-source program qeirreps that computes the representation characters in a band structure based on the output file of Quantum ESPRESSO. Our program also calculates the Z4 index, i.e., the sum of inversion parities at all time-reversal invariant momenta, for materials with inversion symmetry. When combined with the symmetry indicator method, this program can be used to explore new topological materials.
