论文标题
IRVSP：获得VASP中电子状态的不可约表示
Irvsp: to obtain irreducible representations of electronic states in the VASP
论文作者
论文摘要
我们提出了一个开源程序IRVSP，以计算所有230个空间组的电子状态的不可减至表示，并具有与维也纳AB-Initio仿真软件包的接口。该代码以基于平面波的波形（例如WaveCar）和空间组运算符（在Outcar中列出）馈送，这是由VASP软件包生成的。该程序计算矩阵呈现的痕迹，并确定所有能量频段和三维brillouin区域中所有能量频段和所有K点的相应不可约表示。它还可以与自旋轨道耦合（SOC）一起使用，即对双组。在建立拓扑量子化学理论之后，分析能带，它们的连接性和带拓扑的尤其有用。因此，开发了关联的库-IRREP_BCS.A-，可以通过其他AB -Initio软件包轻松链接。此外，该计划已扩展到正交紧密结合（TB）汉密尔顿人，例如电子或声音TB哈密顿人。也提出了一个姐妹程序IR2TB。
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 wavefunctions (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. Accordingly, the associated library - irrep_bcs.a - is developed, which can be easily linked to by other ab-initio packages. In addition, the program has been extended to orthogonal tight-binding (TB) Hamiltonians, e.g. electronic or phononic TB Hamiltonians. A sister program ir2tb is presented as well.
