CAREER: Simulating Mesoscale Quantum Dynamics and Non-linear Microscopy

University Of Texas At Austin, Austin TX

Investigators

Abstract

This award is funded in whole or in part under the American Rescue Plan Act of 2021 (Public Law 117-2). With support from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry, Doran Bennett of Southern Methodist University is working to uncover the quantum mechanical processes by which molecular materials conduct energy. Next generation technology development stems from advances in our ability to control, manipulate, and redirect energy. Dr Bennett’s group will extend computer simulations of quantum process from the traditional molecular-scale to the nanometer-to-micron scale, (i.e. the ‘mesoscale’) that is relevant to molecular materials. These rigorous computational models are expected to establish how specific materials absorb and deploy energy from light, providing essential information to those looking to engineer novel materials. This research will combine chemistry, computation, and advanced mathematics, STEM fields with severe levels of gender and race disparities. In conjunction with his research, Dr. Bennett will launch an intensive, wrap-around summer research program to reach greater numbers of science majors from underserved groups in an effort to achieve greater excellence through diversity. Doran Bennett’s research under this award will address the pressing need for new computational tools to support an emerging scientific frontier studying mesoscale (10 nm – 1 μm) excited-state dynamics in molecular materials. Rapidly developing synthetic and spectroscopic toolboxes are expected to enable structural control and the establishment of spatially-resolved probes of mesoscale processes. Dr. Bennett and his group will leverage the locality of electronic excited-states to simulate the photophysics of molecular materials within a formally exact (spin-boson) equation-of-motion called the adaptive hierarchy of pure states (adHOPS). Dr. Bennett will extend adHOPS to simulate excited state dynamics in the presence of complex vibrational environments of realistic molecular materials (e.g. involving many frequencies of vibration and timescales of relaxation). He and his team will also endeavor to develop the corresponding computational methods for simulating spatially resolved non-linear spectroscopy. These efforts are expected provide the community with new theoretical tools for interpreting spectroscopic measurements and predicting excited state dynamics in synthetic molecular materials. 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.