论文标题
使用高通量密度的功能理论的Wannier紧密结合汉密尔顿人的数据库
Database of Wannier Tight-binding Hamiltonians using High-throughput Density Functional Theory
论文作者
论文摘要
我们开发了一个计算工作流程，用于基于密度功能理论（DFT）的电子带结构计算的高通量渗透率。我们将此工作流程应用于1771材料，并创建了一个数据库，其基于Wannier功能的紧密结合汉密尔顿（WTBH）。我们通过将Wannier带结构与直接计算出在Wannierization中使用的K点以及来自高对称线的独立K点上的直接计算的DFT带结构进行比较来评估WTBHS的准确性。精确的WTBH可以用于计算许多材料属性，我们包括一些示例应用程序。我们还开发了一个Web应用程序，可用于使用数据库中的WTBH来预测电子属性。将通过网站https://github.com/usnistgov/jarvis和https://wwwwwwwwwwww.ctcms.nist.gov/jarviswtb公开提供生成哈密顿量和WTB参数数据库的工具。
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.
