The coupled quantum-mechanical behavior of protons and electrons has a central role in many chemical catalytic reactions that are fundamental to human existence. In a $2M project funded by the National Science Foundation, Physics Prof. Phil Richerme, in collaboration with Profs. Srini Iyengar (IU Chemistry), Jeremy Smith (IU Chemistry), and Amr Sabry (IU Comp. Sci.), are developing methods to map the quantum mechanical descriptions of complex chemical catalysis problems onto ion-trap quantum simulators. Iyengar and Sabry are providing the mathematical description and computational/algorithmic representation of the catalysis problem, which is then implemented on Richerme's ion trap quantum hardware. Validation of the simulator results will be accomplished by comparing to small, exactly solvable systems, and by comparing to spectroscopic results from molecules synthesized in Smith's lab. If such a feedback loop can be successfully established, this project would provide a paradigm shift for improved catalytic design.
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