Wannier tight-binding Hamiltonians (WTBH) provide a computationally efficient way to predict electronic properties of materials. 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 (1406 3D and 365 2D), and we create a database with the resulting WTBHs. We evaluate the accuracy of the WTBHs by comparing the Wannier band structures to directly calculated spin-orbit coupling DFT band structures. Our testing includes k-points outside the grid used in the Wannierization, providing an out-of-sample test of accuracy. We illustrate the use of WTBHs with 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 are made publicly available through the websites https://github.com/usnistgov/jarvis and https://jarvis.nist.gov/jarviswtb.

Wannier 紧束缚哈密顿量 (WTBH) 提供了一种计算有效的方法来预测材料的电子特性。在这项工作中，我们开发了基于密度泛函理论（DFT）的高通量万尼尔化电子能带结构计算的计算工作流程。我们将此工作流程应用于 1771 种材料（1406 种 3D 和 365 种 2D），并使用生成的 WTBH 创建一个数据库。我们通过将 Wannier 能带结构与直接计算的自旋轨道耦合 DFT 能带结构进行比较来评估 WTBH 的准确性。我们的测试包括 Wannierization 中使用的网格外的 k 点，提供样本外的准确性测试。我们通过一些示例应用程序说明了 WTBH 的使用。我们还开发了一个网络应用程序，可用于使用我们数据库中的 WTBH 实时预测电子特性。生成哈密顿量的工具和 WTB 参数数据库通过网站 https://github.com/usnistgov/jarvis 和 https://jarvis.nist.gov/jarviswtb 公开提供。