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Physical Review Letters

Monte Carlo Method for Quantum Spins Using Boson World Lines

Eugene Loh

Published Nov 25, 1985• 4 citations
Publisher

Abstract

A new Monte Carlo method for quantum spins is described. The spin Hamiltonian is mapped onto a model of bosons, which may then be studied by a path-integral formalism. The power of this mapping comes from the fact that, by letting the system evolve through unphysical spin states between time slices, we obtain simple expressions for the needed matrix elements. The method is illustrated by measuring the energy and correlation functions for a spin-\textonehalf{} ring as well as the specific heat for the two-dimensional $\mathrm{XY}$ model.

DOI
10.1103/physrevlett.55.2371

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A new Monte Carlo method for quantum spins is described. The spin Hamiltonian is mapped onto a model of bosons, which may then be studied by a path-integral formalism. The power of this mapping comes from the fact that, by letting the system evolve through unphysical spin states between time slices, we obtain simple expressions for the needed matrix elements. The method is illustrated by measuring the energy and correlation functions for a spin-\textonehalf{} ring as well as the specific heat for the two-dimensional XY\mathrm{XY}XY model.
This work deals with the development and application of novel quantum Monte Carlo methods to simulate fermion-boson models. Our developments are based on the path-integral formalism, where the bosonic degrees of freedom are integrated out exactly to obtain a retarded fermionic interaction. We give an overview of three methods that can be used to simulate retarded interactions. In particular, we develop a novel quantum Monte Carlo method with global directed-loop updates that solves the autocorrelation problem of previous approaches and scales linearly with system size. We demonstrate its efficiency for the Peierls transition in the Holstein model and discuss extensions to other fermion-boson models as well as spin-boson models. Furthermore, we show how with the help of generating functionals bosonic observables can be recovered directly from the Monte Carlo configurations. This includes estimators for the boson propagator, the fidelity susceptibility, and the specific heat of the Holstein model. The algorithmic developments of this work allow us to study the specific heat of the spinless Holstein model covering its entire parameter range. Its key features are explained from the single-particle spectral functions of electrons and phonons. In the adiabatic limit, the spectral properties are calculated exactly as a function of temperature using a classical Monte Carlo method and compared to results for the Su-Schrieffer-Heeger model.
The authors develop a quantum Monte Carlo procedure for the xxz spin chain. The quantum model in one dimension is mapped by a path integral method based on the Trotter formula into the infinite anisotropy limit of a classical two-dimensional spin system. The expectation values of the energy density, susceptibility and static s z -s z structure function are computed in the classical model for finite but increasing anisotropy. The computation method is a Monte Carlo simulation of the classical system. The results are systematically extrapolated to the infinite anisotropy limit.
Abstract By precisely writing down the matrix element of the local Boltzmann operator (e-th, where h is the Hermitian conjugate pairs of off-diagonal operators), we have proposed a new path integral formulation for quantum field theory and developed a corresponding Monte Carlo algorithm. With current formula, the Hubbard–Stratonovich transformation is not necessary, and is not based on the determinant approach, which can improve the computational efficiency. The results show that, the simulation time has the square-law scaling with system sizes, which is comparable with the usual first-principle calculation. The current formula also improves the accuracy of the Suzuki–Trotter decomposition. As an example, we have studied the one-dimensional half-filled Hubbard model at finite temperature. The obtained results are in excellent agreement with the known solutions. The new formula and Monte Carlo algorithm can be used in various studies.
We present a new algorithm for world line Monte Carlo simulations of quantum spin systems. The algorithm consists of a stochastic pairing and a stochastic flipping procedure, and the formula for the pairing probability is explicitly given for Heisenberg models. As an illustration of the algorithm, we calculated autocorrelation times for simulations of the S=1S=1S=1 antiferromagnetic Heisenberg chain. The rapid increase in autocorrelation times which is seen in the conventional world line method as the imaginary-time spacing decreases is eliminated by the present algorithm.
On the basis of the path integral representation of the partition function of a quantum spin system, which is derived by Lieb with use of the Bloch coherent state representation, we propose a new Monte Carlo method for quantum spin systems. In this method, the magnitude S of the spin can be varied freely, because S appears in the path integral only as a parameter. The approximation used in this method can be systematically improved by the 1/n-expansion, where n is the additional dimension in the path integral representation. The formulation and some properties of the method are discussed. Simple examples of the application of the method are also presented.
We present a history-dependent Monte Carlo scheme for the efficient calculation of the free energy of quantum systems inspired by Wang-Landau and metadynamics. In the two-dimensional quantum Ising model, chosen here for illustration, the accuracy of free energy, critical temperature, and specific heat is demonstrated as a function of simulation time and successfully compared with the best available approaches. The approach is based on a path integral formulation of the quantum problem and can be applied without modifications to quantum Hamiltonians of any level of complexity. The combination of high accuracy and performance with a much broader applicability is a major advance with respect to other available methods.