This project endeavors to develop a modular open-source software library (Libra) of reusable nonadiabatic and quantum dynamics (NA/QD) algorithms and methods (elements). Sustained progress in scientific endeavors in solar energy, functional, and nanoscale material sciences requires advanced methods and software components that can be used to model the complex dynamics of excited states, including charge and energy transfer. Providing researchers with advanced expert-developed methods for modeling these processes via modular software components can enable new breakthroughs in theoretical and computational chemistry, computationally-enabled and data-driven material sciences, and can foster further exciting innovations in the solar energy materials domain and beyond. The Libra software will enable accurate, reliable, and efficient modeling of excited states dynamics in atomistic systems and should be suitable for the rapid and systematic development of new, improved modeling approaches. The project will contribute to a broader specialized scientific training and will support education and diversity.
Over the course of this project the PI will enhance and extend the Libra code with modern nonadiabatic and quantum dynamics methodologies, thereby enabling accurate and reliable modeling of electron and energy transfer dynamics in solar energy materials. The interface of the Libra code with the DFTB+ package will enable modeling excited states dynamics in molecular and periodic systems with 1000+ atoms, thus providing access to new classes of materials that can be studied computationally. The resulting software will enable modeling new types of processes which were computationally-prohibitive to study, such as photoinduced reorganization or exciton trapping in nanoscale systems. The software will enable accounting for the many-body effects in nonadiabatic dynamics, improving the reliability of computational predictions in solar energy materials studies. The software and tools resulting from this project will contribute to fundamental research and rational discovery of novel photovoltaic materials. The large research community of NA/QD users will benefit from the new, enhanced software and online educational materials created in this project. Multiple research groups that develop in-house solutions that did not gain much attention will directly benefit from the Libra library, which will disseminate the expert groups' solutions in a modular, easy-to-use way, and will facilitate their adoption and re-use by others. The project will foster collaborations and help integrate the present-day research efforts and the best software development practices into the computational and materials research communities. Scholars of various levels will be educated during workshops on excited state dynamics.
This award by the NSF Office of Advanced Cyberinfrastructure is jointly supported by the Division of Chemistry within the NSF Directorate of Mathematical and Physical Sciences.
This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
