Sampling, rates, and reaction currents through reverse stochastic quantization on quantum computers

Abstract

The quest for improved sampling methods to solve statistical mechanics problems of physical and chemical interest has proceeded with renewed efforts since the invention of the Metropolis algorithm, in 1953. In particular, the understanding of thermally activated rare-event processes between long-lived metastable states, such as protein folding, is still elusive. In this case, one needs both the finite-temperature canonical distribution function and the reaction current between the reactant and product states to completely characterize the dynamic. Here we show how to tackle this problem using a quantum computer. We use the connection between a classical stochastic dynamics and the Schrödinger equation, also known as stochastic quantization, to variationally prepare quantum states, allowing us to unbiasedly sample from a Boltzmann distribution. Similarly, reaction rate constants can be computed as ground-state energies of suitably transformed operators, following the supersymmetric extension of the formalism. Finally, we propose a hybrid quantum-classical sampling scheme to escape local minima and explore the configuration space in both real-space and spin Hamiltonians. We indicate how to realize the quantum algorithms constructively, without assuming the existence of oracles or quantum walk operators. The quantum advantage concerning the above applications is discussed.