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Database of Wannier Tight-binding Hamiltonians using High-throughput Density Functional Theory

Published

Author(s)

Kamal Choudhary, Kevin Garrity

Abstract

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.
Citation
Scientific Data

Keywords

Density functional theory, JARVIS-DFT, Wannier tight-binding Hamiltonian

Citation

Choudhary, K. and Garrity, K. (2021), Database of Wannier Tight-binding Hamiltonians using High-throughput Density Functional Theory, Scientific Data, [online], https://doi.org/10.1038/s41597-021-00885-z (Accessed April 25, 2024)
Created February 21, 2021, Updated September 2, 2022