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

TL;DR

This paper presents a high-throughput workflow for generating Wannier-based tight-binding Hamiltonians from DFT calculations, creating a large database for materials property prediction and providing tools for on-the-fly electronic property calculations.

Contribution

The authors develop and apply a high-throughput workflow to generate a comprehensive database of Wannier tight-binding Hamiltonians for 1771 materials, with publicly available tools and web applications.

Findings

High accuracy of Wannier tight-binding Hamiltonians validated against DFT band structures.

Creation of a publicly accessible database with Hamiltonians for 1771 materials.

Development of a web app for real-time electronic property predictions.

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.