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arXiv:cond-mat/0007407 · Journal of the Physical Society of Japan

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

Yukitoshi Motome, Nobuo Furukawa

Published Dec 15, 1999• 72 citations
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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.

DOI
10.1143/jpsj.68.3853

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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(Ndim2log⁡Ndim)O(N_{\rm dim}^{2} \log N_{\rm dim})O(Ndim2​logNdim​) compared to O(Ndim3)O(N_{\rm dim}^{3})O(Ndim3​) for the diagonalization in the conventional technique; NdimN_{\rm dim}Ndim​ 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.
Models of fermions interacting with classical degrees of freedom are applied to a large variety of systems in condensed matter physics. For this class of models, Weiße [Phys. Rev. Lett. 102 , 150604 (2009)] has recently proposed a very efficient numerical method, called O( N ) Green-Function-Based Monte Carlo (GFMC) method, where a kernel polynomial expansion technique is used to avoid the full numerical diagonalization of the fermion Hamiltonian matrix of size N , which usually costs O( N 3 ) computational complexity. Motivated by this background, in this paper we apply the GFMC method to the double exchange model in three spatial dimensions. We mainly focus on the implementation of GFMC method using both MPI on a CPU-based cluster and Nvidia's Compute Unified Device Architecture (CUDA) programming techniques on a GPU-based (Graphics Processing Unit based) cluster. The time complexity of the algorithm and the parallel implementation details on the clusters are discussed. We also show the performance scaling for increasing Hamiltonian matrix size and increasing number of nodes, respectively. The performance evaluation indicates that for a 32 3 Hamiltonian a single GPU shows higher performance equivalent to more than 30 CPU cores parallelized using MPI.
A new algorithm for Monte Carlo calculation of the double exchange model is studied. The algorithm is commonly applicable to wide classes of strongly correlated electron systems which involve itinerant electrons coupled with thermodynamically fluctuating fields. Using moment expansions of the density of states with Chebyshev polynomials, the algorithm provides an efficient calculation on large size clusters, especially on parallel computers. Benchmark calculations are performed on Beowulf-type cluster systems with over 100 CPUs in parallel. PACS code: 02.70.Lq 71.10.Fd 75.10.-b 75.70.Pa
An improved algorithm is proposed for Monte Carlo methods to study fermion systems interacting with adiabatical fields. To obtain a weight for each Monte Carlo sample with a fixed configuration of adiabatical fields, a series expansion using Chebyshev polynomials is applied. By introducing truncations of matrix operations in a systematic and controlled way, it is shown that the cpu time is reduced from O(N^3) to O(N) where N is the system size. Benchmark results show that the implementation of the algorithm makes it possible to perform systematic investigations of critical phenomena using system-size scalings even for an electronic model in three dimensions, within a realistic cpu timescale.
Microscopic models of classical degrees of freedom coupled to noninteracting fermions occur in many different contexts. Prominent examples from solid state physics are descriptions of colossal magnetoresistance manganites and diluted magnetic semiconductors, or auxiliary field methods for correlated electron systems. Monte Carlo simulations are vital for an understanding of such systems, but notorious for requiring the solution of the fermion problem with each change in the classical field configuration. We present an efficient, truncation-free O(N) method on the basis of Chebyshev expanded local Green functions, which allows us to simulate systems of unprecedented size N.
We suggest and implement a new Monte Carlo strategy for correlated models involving fermions strongly coupled to classical degrees of freedom, with accurate handling of quenched disorder as well. Current methods iteratively diagonalise the full Hamiltonian for a system of N sites with computation time tau_N proportional to N^4. This limits achievable sizes to N \sim 100. In our method the energy cost of a Monte Carlo update is computed from the Hamiltonian of a cluster, of size N_c, constructed around the reference site, and embedded in the larger system. As MC steps sweep over the system, the cluster Hamiltonian also moves, being reconstructed at each site where an update is attempted. In this method tau_{N,N_c} is proportional to NN_c^3. Our results are obviously exact when N_c=N, and converge quickly to this asymptote with increasing N_c. The accuracy improves in systems where the effective disorder seen by the fermions is large. We provide results of preliminary calculations on the Holstein model and the Double Exchange model. The `locality' of the energy cost, as evidenced by our results, suggests that several important but inaccessible problems can now be handled with control.
We discuss a new method to perform numerical simulations of one-dimensional systems with fermion and boson degrees of freedom. The method is based on a direct-space, imaginary-time representation of the fermion field. It is fast so that systems having up to 100 sites can easily be simulated. In addition, the method provides an intuitive physical "picture" of the ground state of a one-dimensional many-body system. We discuss in detail how to implement the method and how to compute various physical quantities. In particular, we show how to extend the method to study averages of off-diagonal quantities in an occupation-number representation. To assess the accuracy of our procedure, we apply it to free fermions in one dimension and compare with exact results. We then study a model of spinless interacting fermions and obtain the expected phase structure and behavior of correlation functions. We also consider the extended Hubbard model at various points in its phase diagram and study the behavior of spin-density, charge-density, and pairing correlation functions. We then study the Gross-Neveu model and show how the behavior depends on the number of fermion flavors. Finally, we consider an electron-phonon model and study its behavior both in the one-particle polaron sector and in the half-filled-band case. Along the way we show pictures of the ground-state configurations that give physical insight into the properties of the systems, like charge-density-wave, spin-density-wave, and superconducting states, "fractional charges," and solitons. We conclude by comparing our method with other methods and discuss the possibility of extending it to higher dimensions.