Three-body tight-binding for prediction of defect properties

Parameterized tight-binding, which combines the speed of model calculations with near first principles accuracy, is potentially ideal for studying materials with defects at reasonable computational cost. However, the application of tight-binding to large-scale studies of defects has been limited, as published tight-binding parameter sets are usually limited to a few atom combinations only. In this work, we discuss progress in the ThreeBodyTB.jl project, which includes parameters for elemental, binary, and ternary combinations of atoms that cover a wide range of chemistries, and which includes two-body and three-body interactions between atoms for improved transferability. First, we assess the model for the prediction of bulk energies and structures. Then, we expand our analysis to include vacancies and antisite defects, showing the promise of this method for accurate and predictive modeling of defects.