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Physical Review A

Solving the sign problem in quantum Monte Carlo dynamics

Chi H. Mak, David Chandler

Published May 1, 1990• 90 citations
Publisher

Abstract

A method of solving the sign problem in the Monte Carlo path-integral simulations of quantum dynamics is presented. Our method is based on the distortion of integration contours in conjunction with a stationary-phase-filtering method. Using this importance sampling, correlation functions for the spin-boson model have been computed for real times much longer than \ensuremath{\beta}\ensuremath{\Elzxh}.

DOI
10.1103/physreva.41.5709

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A method of solving the sign problem in the Monte Carlo path-integral simulations of quantum dynamics is presented. Our method is based on the distortion of integration contours in conjunction with a stationary-phase-filtering method. Using this importance sampling, correlation functions for the spin-boson model have been computed for real times much longer than \ensuremath{\beta}\ensuremath{\Elzxh}.
Monte Carlo simulations are useful tools for modeling quantum systems, but in some cases they suffer from a sign problem, leading to an exponential slow down in their convergence to a value. While solving the sign problem is generically NP hard, many techniques exist for mitigating the sign problem in specific cases; in particular, the technique of deforming the Monte Carlo simulation's plane of integration onto Lefschetz thimbles (complex hypersurfaces of stationary phase) has seen significant success in the context of quantum field theories. We extend this methodology to spin systems by utilizing spin coherent state path integrals to reexpress the spin system's partition function in terms of continuous variables. Using some toy systems, we demonstrate its effectiveness at lessening the sign problem in this setting, despite the fact that the initial mapping to spin coherent states introduces its own sign problem. The standard formulation of the spin coherent path integral is known to make use of uncontrolled approximations; despite this, for large spins they are typically considered to yield accurate results, so it is somewhat surprising that our results show significant systematic errors. Therefore, possibly of independent interest, our use of Lefschetz thimbles to overcome the intrinsic sign problem in spin coherent state path integral Monte Carlo enables a novel numerical demonstration of a breakdown in the spin coherent path integral.
The path integral formulation of quantum mechanical problems including fermions is often affected by a severe numerical sign problem. We show how such a sign problem can be alleviated by a judiciously chosen constant imaginary offset to the path integral. Such integration contour deformations introduce no additional computational cost to the Hamiltonian Monte Carlo algorithm, while its effective sample size is greatly increased. This makes otherwise unviable simulations efficient for a wide range of parameters. Applying our method to the Hubbard model, we find that the sign problem is significantly reduced. Furthermore, we prove that it vanishes completely for large chemical potentials, a regime where the sign problem is expected to be particularly severe without imaginary offsets. In addition to a numerical analysis of such optimized contour shifts, we analytically compute the shifts corresponding to the leading and next-to-leading order corrections to the action. We find that such simple approximations, free of significant computational cost, suffice in many cases. We present a simulation of C60{\mathrm{C}}_{60}C60​ fullerenes (buckyballs) that are successful over a wide parameter range.
Quantum Monte Carlo is one of the most powerful numerical tools for studying nonpeturbative properties of quantum many-body systems. However, its application to real-time problems is limited since the complex and highly-oscillating path-integral weight of the real-time evolution harms the important sampling. % , which is the notorious sign problem. In this Letter, we show that some real-time problems in open fermion systems can be simulated using the quantum Monte Carlo. To this end, we prescribe a mapping between a real-time problem in open quantum systems and a statistical problem in non-Hermitian quantum systems; for some cases, the latter can be solved without suffering from the complex measure problem. To explain our idea and demonstrate how it works, we compute the real-time evolution of fidelities in open fermion systems under dissipation.
Monte Carlo studies involving real time dynamics are severely restricted by the sign problem that emerges from a highly oscillatory phase of the path integral. In this Letter, we present a new method to compute real time quantities on the lattice using the Schwinger-Keldysh formalism via Monte Carlo simulations. The key idea is to deform the path integration domain to a complex manifold where the phase oscillations are mild and the sign problem is manageable. We use the previously introduced "contraction algorithm" to create a Markov chain on this alternative manifold. We substantiate our approach by analyzing the quantum mechanical anharmonic oscillator. Our results are in agreement with the exact ones obtained by diagonalization of the Hamiltonian. The method we introduce is generic and, in principle, applicable to quantum field theory albeit very slow. We discuss some possible improvements that should speed up the algorithm.