Database of Wannier tight-binding Hamiltonians using high-throughput density functional theory.

Area of Science:

• Computational Materials Science
• Condensed Matter Physics
• Quantum Chemistry

Background:

• Wannier tight-binding Hamiltonians (WTBH) offer an efficient method for calculating material electronic properties.
• Existing methods require computationally intensive density functional theory (DFT) calculations for band structures.

Purpose of the Study:

• To develop a high-throughput computational workflow for generating WTBHs from DFT calculations.
• To create a publicly accessible database of WTBHs for a large set of materials.
• To validate the accuracy of the generated WTBHs for predicting electronic properties.

Main Methods:

• Developed a computational workflow for automated Wannierization of DFT electronic band structures.
• Applied the workflow to 1771 materials (1406 3D, 365 2D) to generate WTBHs.
• Validated WTBH accuracy by comparing with DFT-calculated band structures, including out-of-sample k-points and spin-orbit coupling effects.

Main Results:

• Successfully generated a database of WTBHs for 1771 materials.
• Demonstrated high accuracy of WTBHs in reproducing DFT band structures, even for out-of-sample k-points.
• Developed a web-app for on-the-fly electronic property prediction using the WTBH database.

Conclusions:

• The developed workflow enables efficient and accurate generation of WTBHs for materials discovery.
• The WTBH database and associated tools provide valuable resources for the scientific community.
• Publicly available tools and database facilitate accelerated research in materials electronic properties.