Conversion of solar energy into electricity and fuels has the potential to revolutionize environmentally-friendly and sustainable energy production. The widespread adoption of solar panels is partially limited by the relatively low efficiencies and relatively high costs of the underlying solar-harvesting materials. The design and discovery of new efficient and inexpensive solar energy conversion materials can be accelerated by computational modeling of excited states dynamics in these systems. Studies of excited states dynamics can reveal unwanted energy loss and charge transfer in these systems, and suggest ways to control them. These modeling strategies require scientists to master advanced theories, specialized software and cyberinfrastructure for modeling excited states. Nonetheless, training in this area remains relatively scarce; the community is often unaware of the available cyberinfrastructure, lacks the best practice guidelines, and may experience entry barriers to employing these advanced tools. This pilot project fills the above gaps by providing targeted training to young scientists in the proficient use of advanced cyberinfrastructure for modeling excited states dynamics in solar energy materials, raising new workforce capable to pursue work that expressly promotes energy security. In this way, the project directly serves the national interests, as stated by NSF's mission: to promote the progress of science; to advance the national health, prosperity and welfare; or to secure the national defense.
The project leverages and combines existing cyberinfrastructure to produce a versatile platform for advanced training: the general-purpose Libra code library, for modeling excited states dynamics; and the Virtual Infrastructure for Data Intensive Analysis (VIDIA) platform, for web-based data analysis and visualization. The resulting cyberinfrastructure tightly integrates these two components into a gateway to host training in modeling excited states dynamics of solar energy materials. Using this gateway, intensive training for 50 graduate students from across the United States is provided in two two-week summer school sessions. Building on the capabilities and resources of Libra/VIDIA, the summer school covers the fundamentals of nonadiabatic and quantum dynamics theories; best practices for scientific code development; and practical hands-on sessions that focus on a variety of existing tools for excited states dynamics. Experts in the fields of nonadiabatic dynamics and solar energy materials modeling provide instruction on special topics. The Libra/VIDIA software ecosystem also serves as a scientific gateway that enables online education, interactive classroom teaching, and the broader participation of the community in a variety of educational and research projects covering the theory of quantum dynamics and material science. Both the software platform and the training sessions provided by this project facilitate the adoption of advanced methods and tools for modeling nonadiabatic and excited states dynamics developed by the scientific community. The Divisions of Chemistry and Materials Research in the Mathematical and Physical Sciences Directorate and the Office of Cyberinfrastructure in the Computer and Information Science and Engineering Directorate contribute funds to this award.
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.
