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



Kamal Choudhary, Kevin Garrity


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 and
Scientific Data


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


Choudhary, K. and Garrity, K. (2021), Database of Wannier Tight-binding Hamiltonians using High-throughput Density Functional Theory, Scientific Data, [online], (Accessed April 25, 2024)
Created February 21, 2021, Updated September 2, 2022