Two- and three-body tight-binding model for efficient materials design

Over the past decade, semi-local density functional theory (DFT) calculations of small unit cells have become routine, with databases of such calculations regularly used for materials design. However, important but computationally expensive properties like surface and defect energies, thermal conductivity, molecular dynamics trajectories, etc, continue to be beyond the limits of automated databases. This highlights the continued need for simplified models that can combine large DFT datasets with physical principles to make predictions. In this talk, we detail our efforts to fit a self-consistent tight-binding model, including both two-body and three-body interaction terms, to a large dataset of DFT calculations that includes elements from across the periodic table. Our model, which calculates band structures and total energies, shows promise for future materials design applications.