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arXiv:physics/9810058 · The Journal of Chemical Physics

A multilevel blocking approach to the sign problem in real-time quantum Monte Carlo simulations

Chi H. Mak, Reinhold Egger

Published Jan 1, 1999• 65 citations
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Abstract

We propose a novel approach toward the general solution of the sign problem in real-time path–integral simulations. Using a recursive multilevel blocking strategy, this method circumvents the sign problem by synthesizing the phase cancellations arising from interfering quantum paths on multiple timescales. A number of numerical examples with one or a few explicit degrees of freedom illustrate the usefulness of the method.

DOI
10.1063/1.478077

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We propose a novel approach toward the general solution of the sign problem in real-time path–integral simulations. Using a recursive multilevel blocking strategy, this method circumvents the sign problem by synthesizing the phase cancellations arising from interfering quantum paths on multiple timescales. A number of numerical examples with one or a few explicit degrees of freedom illustrate the usefulness of the method.
A general algorithm toward the solution of the fermion sign problem in finite-temperature quantum Monte Carlo simulations has been formulated for discretized fermion path integrals with nearest-neighbor interactions in the Trotter direction. This multilevel approach systematically implements a simple blocking strategy in a recursive manner to synthesize the sign cancellations among different fermionic paths throughout the whole configuration space. The practical usefulness of the method is demonstrated for interacting electrons in a quantum dot.
This article gives an introduction to the multilevel blocking (MLB) approach to both the fermion and the dynamical sign problem in path-integral Monte Carlo simulations. MLB is able to substantially relieve the sign problem in many situations. Besides an exposition of the method, its accuracy and several potential pitfalls are discussed, providing guidelines for the proper choice of certain MLB parameters. Simulation results are shown for strongly interacting electrons in a 2D parabolic quantum dot, the real-time dynamics of several simple model systems, and the dissipative two-state dynamics (spin-boson problem).
This article provides an introduction to the ideas behind the multilevel blocking (MLB) approach to the fermion sign problem in path-integral Monte Carlo simulations, and also gives a detailed discussion of MLB results for quantum dots. MLB can turn the exponential severity of the sign problem into an algebraic one, thereby enabling numerically exact studies of otherwise inaccessible systems. Low-temperature simulation results for up to eight strongly correlated electrons in a parabolic 2D quantum dot are presented.
This article provides an introduction to the ideas behind the multilevel blocking (MLB) approach to the fermion sign problem in path-integral Monte Carlo simulations, and also gives a detailed discussion of MLB results for quantum dots. MLB can turn the exponential severity of the sign problem into an algebraic one, thereby enabling numerically exact studies of otherwise inaccessible systems. Low-temperature simulation results for up to eight strongly correlated electrons in a parabolic 20 quantum dot are presented.
A practical method to tackle the sign problem in real-time path integral simulations is proposed based on the multilevel blocking idea. The formulation is made possible by using a cumulant expansion of the action, which in addition to addressing the sign problem, provides an unbiased estimator for the action from a statistically noisy sample of real-time paths. The cumulant formulation also allows the analytical gradients of the action to be computed with little extra computational effort, and it can easily be implemented in a massively parallel environment.