A Monte Carlo Method for Fermion Systems Coupled with Classical Degrees of Freedom

Abstract

A new Monte Carlo method is proposed for fermion systems interacting with classical degrees of freedom. To obtain a weight for each Monte Carlo sample with a fixed configuration of classical variables, the moment expansion of the density of states by Chebyshev polynomials is applied instead of the direct diagonalization of the fermion Hamiltonian. This reduces a cpu time to scale as $O(N_{\rm dim}^{2} \log N_{\rm dim})$ compared to $O(N_{\rm dim}^{3})$ for the diagonalization in the conventional technique; $N_{\rm dim}$ is the dimension of the Hamiltonian. Another advantage of this method is that parallel computation with high efficiency is possible. These significantly save total cpu times of Monte Carlo calculations because the calculation of a Monte Carlo weight is the bottleneck part. The method is applied to the double-exchange model as an example. The benchmark results show that it is possible to make a systematic investigation using a system-size scaling even in three dimensions within a realistic cpu timescale.