Quantum Simulation for Dynamical Transition Rates in Open Quantum Systems (2412.17229v1)

Abstract: Estimating transition rates in open quantum systems is a significant challenge in physics and chemistry due to the exponential increase in computational resources required with the system sizes. Addressing this issue, we introduce a novel and efficient quantum simulation method to compute dynamical transition rates in Markovian open quantum systems. This method reformulates the transition rate expression, represented as the time derivatives of correlation functions, into directly measurable quantities in parametrised mixed-state quantum circuits. This approach allows us to estimate the transition rate more accurately without requiring the computation of the correlation function in a dynamical open quantum system. To validate our approach, we perform quantum simulations experimentally on IBMQ quantum processors for a decohering spin-1/2 model, compared with analytic solutions and quantum numerical simulation. Motivated by quantum chemistry-related applications, we examine our method in one-dimensional Caldeira-Leggett quantum Brownian motion model. Through theoretical and numerical analyses, we address the scalability of our scheme and the promise of significant computational advantages over its classical counterpart. Thus, our new approach holds the potential to surpass the bottlenecks of current quantum chemical research, particularly in accurately predicting molecular reaction rates and designing novel materials on the current and the near-term realisable quantum hardware.