The aim of this proposal is to make a significant leap in the multiscale protocol to model quantum van der Waals materials, including their dynamical behavior. This protocol spans lengths and times from atomistic ones to mesoscopic length and diffusive time scales. We focus on developing theoretical and computational tools with relevant databases and software that are valuable for a wide community of scientists and engineers. The deliverables include accurate models for binary systems and stacked layers of them, and databases for machine-learning and computer simulations. Together with experimentalists, we aim at designing new correlated and defect-engineered materials possible quantum devices, thermoelectrics, thermal rectification and other energy applications. Training of multiple Ph.D. and postdoctoral researchers will be most valuable for the high-technology industries. This proposal will provide breakthrough materials enabling new disruptive quantum technologies.

2025

2029