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arXiv:2110.10699 · Physical review. B./Physical review. B

Lefschetz thimble quantum Monte Carlo for spin systems

T. C. Mooney, Jacob Bringewatt, Neill C. Warrington, Lucas T. Brady

Published Dec 15, 2022• 5 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1103/physrevb.106.214416

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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 quantum Monte Carlo method on asymptotic Lefschetz thimbles is a numerical algorithm devised specifically for alleviation of the sign problem appearing in the simulations of quantum many-body systems. In this method, the sign problem is alleviated by shifting the integration domain for the auxiliary fields, appearing, for example, in the conventional determinant quantum Monte Carlo method, from real space to an appropriate manifold in complex space. Here, we extend this method to quantum spin models with generic two-spin interactions, by using the Hubbard-Stratonovich transformation to decouple the exchange interactions and the Popov-Fedotov transformation to map the quantum spins to complex fermions. As a demonstration, we apply the method to the Kitaev model in a magnetic field whose ground state is predicted to deliver a topological quantum spin liquid with non-Abelian anyonic excitations. To illustrate how the sign problem is alleviated in this method, we visualize the asymptotic Lefschetz thimbles in complex space, together with the saddle points and the zeros of the fermion determinant. We benchmark our method in the low-temperature region in a magnetic field and show that the sign of the action is recovered considerably and unbiased numerical results are obtained with sufficient precision.
Direct numerical evaluation of the real-time path integral has a well-known sign problem that makes convergence exponentially slow. One promising remedy is to use Picard-Lefschetz theory to flow the domain of the field variables into the complex plane, where the integral is better behaved. By Cauchy's theorem, the final value of the path integral is unchanged. Previous analyses have considered the case of real scalar fields in thermal equilibrium, employing a closed Schwinger-Keldysh time contour, allowing the evaluation of the full quantum correlation functions. Here we extend the analysis by not requiring a closed time path, instead allowing for an initial density matrix for out-of-equilibrium initial value problems. We are able to explicitly implement Gaussian initial conditions, and by separating the initial time and the later times into a two-step Monte-Carlo sampling, we are able to avoid the phenomenon of multiple thimbles. In fact, there exists one and only one thimble for each sample member of the initial density matrix. We demonstrate the approach through explicitly computing the real-time propagator for an interacting scalar in 0+1 dimensions, and find very good convergence allowing for comparison with perturbation theory and the classical-statistical approximation to real-time dynamics.
The major difficulty for the Feynman Path Integral Monte Carlo (PIMC) simulations of the quantum systems of particles is the so called “sign problem”, arising due to the fast oscillations of the path integral integrand depending on the complex-valued action. Our aim is to find universal techniques being able to solve this problem. The new method combines the basic ideas of the Metropolis and Hasting algorithms and is based on the Picard-Lefschetz theory and complex-valued version of Morse theory. The basic idea is to choose the Lefschetz thimbles as manifolds approaching the saddle point of the integrand. On this thimble the imaginary part of the complex-valued action remains constant. As a result the integrand on each thimble does not oscillate, so the “sign problem” disappears and the integral can be calculated much more effectively. The developed approach allows also finding saddle points in the complexified space of path integral integration. Some simple test calculations and comparisons with available analytical results have been carried out.
Abstract Direct numerical evaluation of the real-time path integral has a well-known sign problem that makes convergence exponentially slow. One promising remedy is to use Picard-Lefschetz theory to flow the domain of the field variables into the complex plane, where the integral is better behaved. By Cauchy’s theorem, the final value of the path integral is unchanged. Previous analyses have considered the case of real scalar fields in thermal equilibrium, employing a closed Schwinger-Keldysh time contour, allowing the evaluation of the full quantum correlation functions. Here we extend the analysis by not requiring a closed time path, instead allowing for an initial density matrix for out-of-equilibrium initial value problems. We are able to explicitly implement Gaussian initial conditions, and by separating the initial time and the later times into a two-step Monte-Carlo sampling, we are able to avoid the phenomenon of multiple thimbles. In fact, there exists one and only one thimble for each sample member of the initial density matrix. We demonstrate the approach through explicitly computing the real-time propagator for an interacting scalar in 0+1 dimensions, and find very good convergence allowing for comparison with perturbation theory and the classical-statistical approximation to real-time dynamics.
The concept of Lefschetz thimble decomposition is one of the most promising possible modifications of Quantum Monte Carlo (QMC) algorithms aimed at alleviating the sign problem which appears in many interesting physical situations, e.g. in the Hubbard model away from half filling. In this approach one utilizes the fact that the integral over real variables with an integrand containing a complex fluctuating phase is equivalent to the sum of integrals over special manifolds in complex space ("Lefschetz thimbles"), each of them having a fixed complex phase factor. Thus, the sign problem can be reduced if the resulting sum contains terms with only a few different phases. We explore the complexity of the sign problem for the few-site Hubbard model on square lattice combining a semi-analytical study of saddle points and thimbles in small lattices with several steps in Euclidean time with results of test QMC calculations. We check different variants of conventional Hubbard-Stratonovich transformation based on Gaussian integrals. On the basis of our analysis we reveal a regime with minimal number of relevant thimbles in the vicinity of half filling. In this regime we found only two relevant thimbles for the few-site lattices studied in the paper. There is also indirect evidence of the existence of this regime in more realistic systems with large number of Euclidean time slices. In addition, we derive a new non-Gaussian representation of the interaction term, where the number of relevant Lefschetz is also reduced in comparison with conventional Gaussian Hubbard-Stratonovich transformation.
A bstract We present a method to compute real-time path integrals numerically, by Monte-Carlo sampling on near-Lefschetz thimbles. We present a collection of tools based on the Lefschetz thimble methods, which together provide an alternative to existing methods such as the Generalised thimble. These involve a convenient coordinate parameterization of the thimble, direct numerical integration along a radial coordinate into an effective path integral weight and locally deforming the Lefschetz thimble using its Gaussian (non-interacting theory) counterpart in a region about the critical point. We apply this to quantum mechanics, identify possible pitfalls and benefits, and benchmark its efficiency.