Faster quantum chemistry simulations on a quantum computer with improved tensor factorization and active volume compilation

Understand

Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design.

• However, while recent algorithmic advancements such as qubitization and Tensor Hypercontraction (THC) have significantly reduced the complexity of such calculations, they do not yet achieve computational runtimes short enough to be practical for industrially relevant use cases.
• In this work, we introduce several advances to electronic structure calculation for molecular systems, resulting in a two-orders-of-magnitude speedup of estimated runtimes over prior-art algorithms run on comparable quantum devices.
• One of these advances is a novel framework for block-invariant symmetry-shifted Tensor Hypercontraction (BLISS-THC), with which we achieve the tightest Hamiltonian factorizations reported to date.