Speaker: Gautam Jha
Title: Implementation, Applications & ML Augmentation of Spin Orbit Coupling in Semi-Empirical Methods
Abstract: Spin-orbit coupling (SOC) is crucially important for the correct description of the electronic structure and transport properties of inorganic semiconductors, and for assessing topological properties as in topological insulators, understanding chemical pathways involving spin forbidden reactions, and optoelectronic properties of materials as well as molecules. We represent a consistent set of SOC parameters for semi-empirical methods such as density-functional based tight-binding (DFTB), and Grimme’s GFN-xTB covering the elements throughout the periodic table. We tested these parameters for representative systems with significant SOC, including transition metal dichalcogenide two-dimensional crystals, III-V bulk semiconductors, organometallic systems, and topological insulators. Our parameterization enabled the DFTB-based opto-electronic studies of very large systems, such as twisted van der Waals heterostructures. We also applied ML corrections to account for the multibody interactions in our model.