qeirreps: An open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions
qeirreps: An open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions
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DOI：
10.1016/j.cpc.2021.107948
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发表时间：
2020-05
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通讯作者：
Akishi Matsugatani;Seishiro Ono;Y. Nomura;Haruki Watanabe
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作者：
Akishi Matsugatani;Seishiro Ono;Y. Nomura;Haruki Watanabe
固体中的布洛赫波函数表示晶体的对称性。近年来的研究表明，能带结构中的对称性表征可以用来诊断弱相互作用材料的拓扑性质。在这项工作中，我们介绍了一个开源程序qeirps，该程序基于Quantum ESPRESSO的输出文件计算带结构中的表示字符。我们的程序还计算了z4指数，即反转奇偶在所有时间-反转不变动量的总和，对于具有反转对称性的材料。当与对称指示法相结合时，该程序可用于探索新的拓扑材料。节目摘要节目标题：qeirps CPC库链接到节目文件：https://doi。org/10.17632/dfgw6wgvmt。1许可条款：GNU通用公共许可证3.0编程语言：Fortran 90外部例程/库：•BLAS (http://www/netlib。•LAPACK （http://www）。netlib。问题的性质：Bloch波函数的不可约表示。解决方法：Bloch波函数的线性代数计算
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 Z 4 index, ie, 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. Program summary Program title: qeirreps CPC Library link to program files: https://doi. org/10.17632/dfgw6wgvmt. 1 Licensing provisions: GNU General Public Licence 3.0 Programming language: Fortran 90 External routines/libraries:• BLAS (http://www/netlib. org/blas)• LAPACK (http://www. netlib. org/lapack) Nature of problem: Irreducible representations of Bloch wavefunctions Solution method: Linear algebra calculation for Bloch wavefunctions