Joseph Subotnik of the University of Pennsylvania is supported by an award from the Theory, Models and Computational Methods program in the Chemistry division to develop new methods in quantum chemistry specifically to be used for modeling nonadiabatic dynamical processes. In particular, Professor Subotnik and his research group are pursuing three different goals: 1. New formulations for diabatic states to minimize inter-state coupling and provide an optimal basis for understanding nonadiabatic transitions; 2. Novel algorithms to compute excited state energies and wave function response properties, specifically using local correlation techniques and other omputationally inexpensive techniques applicable to big systems; 3. New approaches to produce and analyze derivative couplings between adiabatic and diabatic states, with a heavy focus on their their dynamical properties (including electronic momentum). All of the techniques above in electronic structure theory are necessary tools for modeling photo-induced nonadiabatic dynamics.
This research will have a broad impact in the field of photochemistry and energy science, especially with regards to electron and energy transfer. Currently, modern research in solar energy focuses on capturing sun light to produce electricity, and we urgently need tools to predict new materials for maximizing the efficiency of solar cells. This research proposal will provide many of those tools for future applications. Subotnik will also participate in the undergraduate MERCURY conference for computational chemistry, in order to connect with undergraduate researchers and teach them how to develop quantum chemistry packages, so they can also make contributions in this emerging field.
