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arXiv:cond-mat/9902128 · Physical Review Letters

Meron-Cluster Solution of Fermion Sign Problems

Shailesh Chandrasekharan A, U.‐J. Wiese

Published Oct 18, 1999• 223 citations
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Abstract

We present a general strategy to solve the notorious fermion sign problem using cluster algorithms. The method applies to various systems in the Hubbard model family as well as to relativistic fermions. Here it is illustrated for nonrelativistic lattice fermions. A configuration of fermion world lines is decomposed into clusters that contribute independently to the fermion permutation sign. A cluster whose flip changes the sign is referred to as a meron. Configurations containing meron clusters contribute $0$ to the path integral, while all other configurations contribute $1$. The cluster representation describes the partition function as a gas of clusters in the zero-meron sector.

DOI
10.1103/physrevlett.83.3116

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We present a general strategy to solve the notorious fermion sign problem using cluster algorithms. The method applies to various systems in the Hubbard model family as well as to relativistic fermions. Here it is illustrated for nonrelativistic lattice fermions. A configuration of fermion world lines is decomposed into clusters that contribute independently to the fermion permutation sign. A cluster whose flip changes the sign is referred to as a meron. Configurations containing meron clusters contribute 000 to the path integral, while all other configurations contribute 111. The cluster representation describes the partition function as a gas of clusters in the zero-meron sector.
State-of-the-art algorithms for simulating fermions coupled to gauge fields often rely on integrating fermion degrees of freedom. While successful in simulating QCD at zero chemical potential, at finite density these approaches are hindered by the sign problem. We discuss the simulation of lattice gauge theories in the Hamiltonian formalism and present a generalized meron-cluster algorithm for the simulation of the U(1)U\left(1\right)U(1) Quantum Link Model for spin 1/21/21/2. This enables the study of models directly relevant to current quantum simulators and is a promising first step toward constructing new efficient algorithms for more complicated gauge theories.
The sign problem in quantum Monte Carlo calculations is analyzed using the meron-cluster solution. A meron is a loop that alters the sign of the configuration, and the concept of merons can be used to solve the sign problem for a limited class of models. Here we show that the method can be used to reduce the sign problem in a wider class of models. We investigate how the meron solution evolves between a point in parameter space where it eliminates the sign problem and a point where it does not affect the sign problem at all. In this intermediate regime, the merons can be used to reduce the sign problem. The average sign still decreases exponentially with system size and inverse temperature, but with a different prefactor. The sign exhibits the slowest decrease in the vicinity of points where the meron-cluster solution eliminates the sign problem. We have used stochastic series expansion quantum Monte Carlo combined with the concept of directed loops.
Numerical simulations of numerous quantum systems suffer from the notorious sign problem. Meron-cluster algorithms lead to an efficient solution of sign problems for both fermionic and bosonic models. Here we apply the meron concept to quantum spin systems in an arbitrary external magnetic field, in which case standard cluster algorithms fail. As an example, we simulate antiferromagnetic quantum spin ladders in a uniform external magnetic field that competes with the spin-spin interaction. The numerical results are in agreement with analytic predictions for the magnetization as a function of the external field.
We show that solutions to fermion sign problems that are found in the formulation where the path integral is expanded in powers of the interaction in continuous time can be extended to systems involving fermions interacting with dynamical quantum spins. While these sign problems seem unsolvable in the auxiliary field approach, solutions emerge in the world-line representation of quantum spins. Combining this idea with meron-cluster methods, we are able to further extend the class of models that are solvable. We demonstrate these solutions to sign problems by considering several examples of strongly correlated systems that contain the physics of semimetals, insulators, superfluidity, and antiferromagnetism.
We discuss the sign problem arising in Monte Carlo simulations of frustrated quantum spin systems. We show that for a class of ``semifrustrated'' systems [Heisenberg models with ferromagnetic couplings Jz(r)<0{J}_{z}(r)<0Jz​(r)<0 along the z axis and antiferromagnetic couplings ${J}_{\mathrm{xy}}(r)=\ensuremath{-}{J}_{z}(r)$ in the xy\mathrm{xy}xy plane, for arbitrary distances r],r],r], the sign problem present for algorithms operating in the z basis can be solved within a recent ``operator-loop'' formulation of the stochastic series expansion method [a cluster algorithm for sampling the diagonal matrix elements of the power series expansion of $\mathrm{exp}(\ensuremath{-}\ensuremath{\beta}H)$ to all orders]. The solution relies on the identification of operator loops which change the configuration sign when updated (``merons'') and is similar to the meron-cluster algorithm recently proposed by Chandrasekharan and Wiese for solving the sign problem for a class of fermion models [Phys. Rev. Lett. 83, 3116 (1999)]. Some important expectation values, e.g., the internal energy, can be evaluated in the subspace with no merons, where the weight function is positive definite. Calculations of other expectation values require sampling of configurations with only a small number of merons (typically zero or two), with an accompanying sign problem which is not serious. We also discuss problems which arise in applying the meron concept to more general quantum spin models with frustrated interactions.