This project addresses a critical national need for enhanced training in computational methods that support the design of advanced materials for applications in solar energy, quantum computing, sensing, and optoelectronics. The processes that determine materials’ performance—such as excitation energy and charge transfer, nonradiative relaxation of excited electronic states, photoinduced isomerization and reactions—are governed by an interplay of electrons and nuclei. The understanding of this interplay requires specialized simulations of coupled electronic and nuclear dynamics. However, researchers often lack specialized high-quality training in these complex methods as well as practical experience with the advanced software tools that implement them. This project meets that need by offering intensive training through four summer schools focused on the cyberinfrastructure (CI) for nonadiabatic quantum dynamics (NAQD) simulations and their integration with machine learning (ML) tools and excited-state electronic structure calculations. Online educational materials and a new university course will expand the project’s reach, helping to equip students and researchers across the country with the skills to use the cutting-edge computational tools for accurate modeling of broad range of quantum dynamics phenomena in complex systems. By building a stronger and better-prepared scientific workforce, by broadening participation, and by facilitating the adoption of the advanced CI for N