CAREER: New Classical and Quantum Algorithms for Quantum Dynamics of Molecular Collisions and Chemical Reactions at Ultralow Temperatures

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While the possibility of controlling chemical reactions with external electromagnetic fields has fascinated scientists for decades, the experimental demonstration of field-controlled chemical reactivity had to wait for the development of ingenious techniques for cooling and trapping molecular gases at ultralow temperatures. It is important to study how ultracold chemical reactions occur in the presence of external electromagnetic fields because (1) such studies could enable scientists to steer the outcome of chemical transformations, and (2) the fundamental knowledge they provide could be used to refine and perfect theoretical models of how chemical reactions occur in complex molecular systems, potentially providing far-reaching benefits to society by enabling the design of novel molecules and materials for catalysis, photovoltaics, and energy storage and conversion. This project aims to address two major limitations in the field of ultracold reaction dynamics concerning (1) the lack of a rigorous theoretical approach to account for the effects of external fields and hyperfine interactions on chemical reactivity at ultralow temperatures, and (2) the curse of dimensionality problem due to the exponential increase of computational complexity with the size of the reaction complex. To this end, the PI will develop a computationally efficient quantum reactive scattering methodology, which will fully incorporate the effects of external electromagnetic fields and hyperfine interactions. The methodology will be applied to elucidate the mechanisms for controlling the ultracold reaction of NaLi molecules with sodium atoms by an external magnetic field. To address the curse of dimensionality problem, the PI will develop a variational quantum scattering algorithm for solving molecular quantum scattering problems on near-term noisy intermediate-scale (NISQ) quantum computers. The education plan involves the development of a new Python-based quantum theory course with a low barrier for entry for students with a limited physics background, and the establishment of a partnership with the quantum computing industry.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.