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

Understand

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.