Off-Diagonal Expansion Quantum Monte Carlo

Abstract

We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a novel decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from `fully-quantum' to `fully-classical', in contrast to many existing methods. We demonstrate the advantages of the technique by comparing it against existing schemes. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.