自动化高通量Wannierisation
Automated high-throughput Wannierisation
摘要：
最大局域化Wannier函数（MLWF）通常用于从第一原理计算需要非常密集的布里渊区积分的先进材料特性，并为尺度桥接模拟建立精确的紧束缚模型。与此同时，高通量（HT）计算材料设计是一个新兴领域，有望加速具有目标性能的新材料的可靠和成本效益的设计和优化。在HT工作流程中使用MLWF受到以下事实的阻碍，即在没有任何用户干预的情况下自动且鲁棒地生成MLWF并且用于任意材料通常非常具有挑战性。我们直接解决这个问题，提出了一个自动生成超线程框架MLWF的过程。我们的方法是基于选定的列的密度矩阵方法（SCDM），我们提出了其实施的细节在AiiDA工作流程。我们将我们的方法应用于200块晶体材料的数据集，这些材料跨越了广泛的结构和化学空间。我们评估我们的MLWFs的带结构插值的准确性，他们提供相比，通过完整的第一性原理计算获得的带结构的质量。最后，我们提供了一个可下载的虚拟机，可用于再现本文的结果，包括所有的第一性原理和原子模拟以及计算工作流程。
英文摘要：
Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging simulations. At the same time, high-throughput (HT) computational materials design is an emergent field that promises to accelerate the reliable and cost-effective design and optimisation of new materials with target properties. The use of MLWFs in HT workflows has been hampered by the fact that generating MLWFs automatically and robustly without any user intervention and for arbitrary materials is, in general, very challenging. We address this problem directly by proposing a procedure for automatically generating MLWFs for HT frameworks. Our approach is based on the selected columns of the density matrix method (SCDM) and we present the details of its implementation in an AiiDA workflow. We apply our approach to a dataset of 200 bulk crystalline materials that span a wide structural and chemical space. We assess the quality of our MLWFs in terms of the accuracy of the band-structure interpolation that they provide as compared to the band-structure obtained via full first-principles calculations. Finally, we provide a downloadable virtual machine that can be used to reproduce the results of this paper, including all first-principles and atomistic simulations as well as the computational workflows.
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