Construction of maximally-localized Wannier functions using crystal symmetry
Construction of maximally-localized Wannier functions using crystal symmetry
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DOI：
10.1016/j.cpc.2022.108645
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发表时间：
2022-12
期刊：
影响因子：
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通讯作者：
T. Koretsune
中科院分区：
文献类型：
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作者：
T. Koretsune
在本研究中，我们展示了两种利用晶体对称性构造最大局域 Wannier 函数 (MLWF) 的方法。第一个是仅使用不可约布里渊区 (IBZ) 中的波函数来计算用于生成 MLWF 的输入矩阵。这种方法减少了计算成本和中间文件的大小，与 IBZ 中 k 点的数量成比例。第二种方法是计算与所谓的冻结窗口技术兼容的对称适应万尼尔函数，即通过强制包含特定能量范围内的布洛赫态来解开能带结构的过程。我们演示了这些在 Fe、Co3Sn2S2、Cu 和 Nb 的情况下如何发挥作用。这些方法在 PW2WANNIER90 代码中实现，该代码将 Quantum-ESPRESSO 与 Wannier90 以及开源 Python 库 SymWannier 接口。该代码支持酉和反酉对称运算以及非对称群运算、自旋轨道耦合和超软/PAW 赝势。所有这些代码都可以在 GitHub (https://github.com/wannier-utils-dev/symWannier) 上找到。
In this study, we show two methods concerning constructions of Maximally localized Wannier functions (MLWFs) using crystal symmetry. The first one is to compute input matrices for generating MLWFs only using wavefunctions in the irreducible Brillouin zone (IBZ). This approach reduces the computational costs and the size of intermediate files in proportion to the number ofkpoints in the IBZ. The second method is to calculate the symmetry-adapted Wannier functions that are compatible with so-called frozen window technique, that is, the procedure to disentangle band structures by forcing Bloch states in a certain energy range to be included. We demonstrate how these work in the case of Fe, Co3Sn2S2, Cu, and Nb. These methods are implemented in PW2WANNIER90 code, which interfacesQuantum-ESPRESSOwith theWannier90, and the open-source python library,SymWannier. The code supports both unitary and anti-unitary symmetry operations as well as nonsymmorphic group operations, spin-orbit couplings, and ultrasoft/PAW pseudopotentials. All of these codes are available on GitHub (https://github.com/wannier-utils-dev/symWannier).