End-to-End Quantum Simulation of a Chemical System

Abstract: We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine the strongly correlated reaction configurations and estimate, for one such configuration, its active site's ground state energy. We combine 1) the use of HPC tools like AutoRXN and AutoCAS to systematically identify the strongly correlated chemistry within a large chemical space with 2) the use of logical qubits in the quantum computing stage to prepare the quantum ground state of the strongly correlated active site, demonstrating the advantage of logical qubits compared to physical qubits, and 3) the use of optimized quantum measurements of the logical qubits with so-called classical shadows to accurately predict various properties of the ground state including energies. The combination of HPC, reliable quantum computing, and AI in this demonstration serves as a proof of principle of how future hybrid chemistry applications will require integration of large-scale quantum computers with classical computing to be able to provide a measurable quantum advantage.