QII-TAQS: Simulating Entangled Quantum Chemical Abstract Machines

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The coupled quantum-mechanical behavior of protons and electrons has a central role in many chemical catalytic reactions that are fundamental to human existence. A critical portion of this project will involve the mapping of the quantum mechanical descriptions of complex chemical catalysis problems to a specialized type of quantum computer, known as an ion-trap quantum simulator. This map will be used to develop quantum software and domain-specific computing tools. These tools are inspired by a popular and influential model of computation, known as the chemical abstract machine. The research project will design, build, and validate the effectiveness of a general programming model with a variety of existing quantum algorithms and applying the models to problems in chemical catalysis. Broader impacts include new quantum science directed graduate, undergraduate, and postdoctoral training initiatives in physics, chemistry, and computer science. Furthermore, summer workshops on quantum science for local middle- and high- school science teachers will also be initiated. Underrepresented groups, including women, will be recruited into computational and physical sciences.An integrated quantum simulation ecosystem that includes a mathematical description, a computational implementation, and an experimental realization of a challenging quantum problem in chemical catalysis will be developed. This includes an integrated domain-specific programming paradigm, a quantum simulator, and associated quantum algorithms that facilitate the mapping and consequently the study of complex chemical catalysis problems. Dissipative molecular system-bath Hamiltonians will be mapped to ion-lattice quantum simulator Hamiltonians. This will be used to develop chemical abstract machine-based quantum software to program the time evolution of coupled electron-proton states arising from a set of synthetic proton-coupled electron transfer (PCET) problems on the quantum simulator. The validation of quantum simulation will be conducted through the experimental investigations of a modular set of intramolecular PCET platforms and a combination of quantum dynamics and electronic structure calculations on the smaller model systems. This project is jointly funded by Quantum Leap Big Idea Program and the Division of Chemistry in the Mathematical and Physical Sciences Directorate.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.