JARVIS-DFT Wannier 3D materials (JVASP-40531 to JVASP-85013)

In this work, we develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We apply this workflow to 1771 materials, and we create a database with the resulting Wannier-function based tight binding Hamiltonians (WTBH). We evaluate the accuracy of the WTBHs by comparing the Wannier band structures to directly calculated DFT band structures on both the set of k-points used in the Wannierization as well as independent k-points from high symmetry lines. Accurate WTBH can be used for the calculation of many materials properties, and we include a few example applications. We also develop a web-app that can be used to predict electronic properties on-the-fly using WTBH from our database. The tools to generate the Hamiltonian and the database of the WTB parameters will be made publicly available through the websites https://github.com/usnistgov/jarvis and https://www.ctcms.nist.gov/jarviswtb.

本研究开发了一套面向基于密度泛函理论（Density Functional Theory, DFT）电子能带结构计算的高通量瓦尼尔化（Wannierization）计算流程。我们将该流程应用于1771种材料，构建了包含所得基于瓦尼尔函数的紧束缚哈密顿量（Wannier-function based tight binding Hamiltonians, WTBH）的数据库。我们通过将瓦尼尔能带结构与直接计算得到的DFT能带结构进行对比，从瓦尼尔化所用k点集以及高对称路径独立k点两个维度，评估了WTBH的计算精度。精准的WTBH可用于多种材料物性的计算，本研究同时提供了若干典型应用示例。此外，我们还开发了一款网页应用，可依托本数据库中的WTBH实时预测电子物性。用于生成哈密顿量的工具以及瓦尼尔紧束缚参数数据库将通过以下网址公开发布：https://github.com/usnistgov/jarvis 与 https://www.ctcms.nist.gov/jarviswtb。