JARVIS-DFT Wannier Tight-binding Hamiltonians

Published on by Kamal Choudhary
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. Ref: https://arxiv.org/abs/2007.01205

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