Provable Quantum Speedups for Reaction-Rate Estimation in High-Dimensional Fokker-Planck Dynamics

Abstract

The Fokker-Planck equation models rare events across sciences, but blue{direct solution of the PDE is intractable for classical computers due to } its high-dimensional nature. Classical stochastic methods circumvent this curse-of-dimensionality, and serve as the de facto standard for practicing computational scientists. Quantum algorithms for such non-unitary dynamics often suffer from exponential decay in success probability. We introduce a quantum algorithm that overcomes this bottleneck for estimating reaction rates {and dynamical correlation functions more generally}. Using a sum-of-squares representation, we develop a Gaussian linear combination of Hamiltonian simulations (Gaussian-LCHS) to represent the non-unitary propagator with $O\left(\sqrt{t\|H\|\log(1/ε)}\right)$ queries to its block encoding. Crucially, we pair this with {a} novel technique to directly estimate matrix elements without exponential decay. For $η$ pairwise interacting particles discretized with $N$ plane waves per degree of freedom, we estimate reactive flux to error $ε$ using $\widetilde{O}\left((η^{5/2}\sqrt{tβ}α_V + η^{3/2}\sqrt{t/β}N)/ε\right)$ quantum gates, where $α_V = \max_{r}|V'(r)/r|$. We further prove that under comparable worst-case analytical guarantees, the sharpest classical bounds for estimating reaction rates via simulation of the associated overdamped Langevin dynamics scale as $O(tη^2 e^{Ω(η)}/ε^4)$, yielding an exponential improvement in $η$, a quartic speedup in $ε$, and quadratic speedup in the time horizon $t$. While classical algorithms may outperform these bounds in practice, this work demonstrates a rigorous route toward quantum advantage for high-dimensional dissipative dynamics.