Path-Integral Quantum Monte Carlo simulation with Open-Boundary Conditions

TL;DR

This paper investigates the differences between open-boundary and periodic-boundary path integral quantum Monte Carlo (QMC) methods, revealing that the simple half-instanton action conjecture does not hold universally and that open-boundary QMC offers limited speedup at finite temperatures.

Contribution

The study derives conditions for instanton endpoints in open-boundary QMC and clarifies the actual relationship between boundary conditions and tunneling rates, challenging previous conjectures.

Findings

Open-boundary QMC instantons correspond to symmetric subspace tunneling.

The half-instanton conjecture overestimates the speedup at finite temperatures.

Instantons in open-boundary QMC involve non-zero momenta at endpoints.

Abstract

The tunneling decay event of a metastable state in a fully connected quantum spin model can be simulated efficiently by path integral quantum Monte Carlo (QMC) [Isakov $et~al.$, Phys. Rev. Lett. ${\bf 117}$, 180402 (2016).]. This is because the exponential scaling with the number of spins of the thermally-assisted quantum tunneling rate and the Kramers escape rate of QMC are identical [Jiang $et~al.$, Phys. Rev. A ${\bf 95}$, 012322 (2017).], a result of a dominant instantonic tunneling path. In Ref. [1], it was also conjectured that the escape rate in open-boundary QMC is quadratically larger than that of conventional periodic-boundary QMC, therefore, open-boundary QMC might be used as a powerful tool to solve combinatorial optimization problems. The intuition behind this conjecture is that the action of the instanton in open-boundary QMC is a half of that in periodic-boundary QMC. Here, we show that this simple intuition---although very useful in interpreting some numerical results---deviates from the actual situation in several ways. Using a fully connected quantum spin model, we derive a set of conditions on the positions and momenta of the endpoints of the instanton, which remove the extra degrees of freedom due to open boundaries. In comparison, the half-instanton conjecture incorrectly sets the momenta at the endpoints to zero. We also found that the instantons in open-boundary QMC correspond to quantum tunneling events in the symmetric subspace (maximum total angular momentum) at all temperatures, whereas the instantons in periodic-boundary QMC typically lie in subspaces with lower total angular momenta at finite temperatures. This leads to a lesser than quadratic speedup at finite temperatures. We also outline the generalization of the instantonic tunneling method to many-qubit systems without permutation symmetry using spin-coherent-state path integrals.