Tensor Train Methods for Simulations of Photoinduced Reaction Dynamics

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Victor Batista of Yale University is supported by an award from the Chemical Theory, Models and Computational Program in the Division of Chemistry to develop rigorous theoretical and computational methods to describe light-driven reaction rates. Such rates (dynamics) are studied after a molecule absorbs light from a laser, the sun, or another light source and reaches a high-energy state (it becomes "excited"). Professor Batista's methods are based on quantum mechanics - mathematical descriptions of the motion and interactions of subatomic particles, that consider packets of energy and the wave-particle duality of matter. A wide range of important chemical and biological processes are critically dependent on quantum mechanical effects. The systems and processes that the Batista group studies are relevant to new technologies for optical data storage and molecular electronic logic gates. The research program is integrated with the continued development of Wikichem, established by the Professor Batista and his co-workers to facilitate the dissemination of new teaching approaches, research findings, and software developments on the World Wide Web. Professor Batista also works with the Yale University's Science, Technology and Research Scholars (STARS) program to foster the participation of underrepresented minority students in the sciences.This research involves the development and implementation of truly transformative methods for simulations of nonadiabatic quantum dynamics, including methods based on tensor-train hierarchical Tucker decomposition and applications to photoinduced reactions explored by high-resolution gas-phase and solution spectroscopy. The projects include interdisciplinary collaborations between the Batista group (Yale University) and Nibbering (Max-Born Institute, Berlin, Germany) in a joint experimental and theoretical effort to characterize the nature of ultrafast photo-transduction mechanisms at the detailed molecular level.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.