Reducing runtimes of ground state calculations on quantum computers by two orders of magnitude

Quantum chemistry simulations are among the most promising applications of fault-tolerant quantum computers. However, while recent algorithmic advancements, such as qubitization, and improved Hamiltonian representations, like tensor hyper-contraction, have significantly reduced resource requirements, achieving practical runtimes for industrially relevant systems remains challenging. We combine these advancements with a novel active volume (AV) compilation technique that optimizes resource utilization by removing the overhead for idling logical qubits but requires a specialized AV architecture. Paired with modifications to the tensor hyper-contraction method, AV compilation achieves substantial runtime reductions by two orders of magnitude.

This approach is applied to a challenging cytochrome P450 system, a key enzyme in drug metabolism, demonstrating the potential of this combined strategy to bring quantum computing closer to practical applications in pharmaceutical research and other industries.