JARVIS-DFT Wannier tight binding Hamiltonians for 2D 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, 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（DFT）的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（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能带结构进行比对，评估WTBH的准确性：比对既覆盖了瓦尼尔化过程中使用的k点集，也涵盖了来自高对称路径的独立k点。精确的WTBH可用于计算多种材料物性，本研究还给出了若干应用示例。此外，我们开发了一款网页应用，可利用本数据库中的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获取：https://github.com/usnistgov/jarvis 与 https://www.ctcms.nist.gov/jarviswtb。