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Physical Review Letters

Quantum-Statistical Monte Carlo Method for Heisenberg Spins

J. W. Lyklema

Published Jul 12, 1982• 67 citations
Publisher

Abstract

An exact Monte Carlo method for calculating thermodynamic properties of quantum spin systems is described. Results for one-dimensional ferromagnetic and antiferromagnetic systems and for three-dimensional ferromagnetic systems show that the method can be used to study quantum spin systems as extensively as classical spin systems are studied with conventional Monte Carlo methods.

DOI
10.1103/physrevlett.49.88

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An exact Monte Carlo method for calculating thermodynamic properties of quantum spin systems is described. Results for one-dimensional ferromagnetic and antiferromagnetic systems and for three-dimensional ferromagnetic systems show that the method can be used to study quantum spin systems as extensively as classical spin systems are studied with conventional Monte Carlo methods.
A Monte Carlo method applicable to a class of noncommuting spin variables is developed. The technique relies on a stochastic procedure which simulates the dominant vacuum-to-vacuum graphs of quantum many-body theory. Computational speed is only weakly dependent on the dimensionality of the system and is fast enough to handle large lattices. This method is tested on the S=12S=\frac{1}{2}S=21​ ferromagnetic Heisenberg model in one, two, and three dimensions and on the S=12S=\frac{1}{2}S=21​ XY\mathrm{XY}XY model in one dimension where exact results are known.
A simple Monte Carlo method1) which was shown to be applicable to finite spin-systems of rather large spin size ragardless of dimensionality of the system is applied to the spin-1/2 isotropic Heisenberg ferromagnetic system on the square lattice of spin size 10 × 10, 20 × 20 and 30 × 30. Rather accurate values are obtained for thermodynamic quantities for temperature down to k B T / J =0.01. The accuracy and efficiency of the MC method are discussed in detail in comparison with the other works.
These lecture notes introduce quantum spin systems and several computational methods for studying their ground‐state and finite‐temperature properties. Symmetry‐breaking and critical phenomena are first discussed in the simpler setting of Monte Carlo studies of classical spin systems, to illustrate finite‐size scaling at continuous and first‐order phase transitions. Exact diagonalization and quantum Monte Carlo (stochastic series expansion) algorithms and their computer implementations are then discussed in detail. Applications of the methods are illustrated by results for some of the most essential models in quantum magnetism, such as the S = 1/2 Heisenberg antiferromagnet in one and two dimensions, as well as extended models useful for studying quantum phase transitions between antiferromagnetic and magnetically disordered states.
A simple Monte Carlo high-temperature expansion method to evaluate the partition function of quantum spin systems which was proposed in the previous paper l) is improved so that all of the needed expansion-coefficients are obtained from interpolating points of less than ten with an interpolation formula. By this improvement, this method is applicable to the finite spin-systems of rather large spin size regardless of dimensionality of the system. As an example, the method is applied to the one-dimensional spin-l/2 isotropic Heisenberg ferromagnetic system.