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arXiv:cond-mat/0411344 · Physical Review B

Continuous-time quantum Monte Carlo method for fermions

Alexey N. Rubtsov, V. V. Savkin, Alexander I. Lichtenstein

Published Jul 18, 2005• 663 citations
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Abstract

We present a numerically exact continuous-time quantum Monte Carlo algorithm for fermions with a general interaction nonlocal in space-time. The new determinantal grand-canonical scheme is based on a stochastic series expansion for the partition function in the interaction representation. The method is particularly applicable for multiband, time-dependent correlations since it does not invoke the Hubbard-Stratonovich transformation. The test calculations for exactly solvable models, as well results for the Green function and for the time-dependent susceptibility of the multiband supersymmetric model with a spin-flip interaction are discussed.

DOI
10.1103/physrevb.72.035122

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We present a numerically exact continuous-time quantum Monte Carlo algorithm for fermions with a general interaction nonlocal in space-time. The new determinantal grand-canonical scheme is based on a stochastic series expansion for the partition function in the interaction representation. The method is particularly applicable for multiband, time-dependent correlations since it does not invoke the Hubbard-Stratonovich transformation. The test calculations for exactly solvable models, as well results for the Green function and for the time-dependent susceptibility of the multiband supersymmetric model with a spin-flip interaction are discussed.
A numerically exact continuous-time quantum Monte Carlo algorithm for finite fermionic systems with nonlocal interactions is proposed. The scheme is particularly applicable for general multiband time-dependent correlations, since it does not invoke Hubbard-Stratonovich transformation. The present determinantal grand-canonical method is based on a stochastic series expansion for the partition function in the interaction representation. The results for the Green function and for the time-dependent susceptibility of multiorbital supersymmetric impurity model with a spin-flip interaction are presented.
Continuous-time determinantal algorithm is proposed for the quantum Monte Carlo simulation of the interacting fermions. The scheme does not invoke Hubbard-Stratonovich transformation. The fermionic action is divided into two parts. One of them contains the interaction and certain additional terms; another one is purely Gaussian. The first part is considered as a perturbation. Terms of the series expansion for the partition function are generated in a random walk process. The sign problem and the complexity of the algorithm are analyzed. We argue that the scheme should be useful particularly for the systems with non-local interaction.
A quantum Monte Carlo method with a nonlocal update scheme is presented. The method is based on a path-integral decomposition and a worm operator which is local in imaginary time. It generates states with a fixed number of particles and respects other exact symmetries. Observables like the equal-time Green's function can be evaluated in an efficient way. To demonstrate the versatility of the method, results for the one-dimensional Bose-Hubbard model and a nuclear pairing model are presented. Within the context of the Bose-Hubbard model the efficiency of the algorithm is discussed.
We present a quantum Monte Carlo method which allows calculations on many-fermion systems at finite temperatures without any sign decay. This enables simulations of the grand-canonical ensemble at large system sizes and low temperatures. Both diagonal and off-diagonal expectations can be computed straightforwardly. The sign decay is eliminated by a constraint on the fermion determinant. The algorithm is approximate. Tests on the Hubbard model show that accurate results on the energy and correlation functions can be obtained.
We tutorially review the determinantal Quantum Monte Carlo method for fermionic systems, using the Hubbard model as a case study. Starting with the basic ingredients of Monte Carlo simulations for classical systems, we introduce aspects such as importance sampling, sources of errors, and finite-size scaling analyses. We then set up the preliminary steps to prepare for the simulations, showing that they are actually carried out by sampling discrete Hubbard-Stratonovich auxiliary fields. In this process the Green's function emerges as a fundamental tool, since it is used in the updating process, and, at the same time, it is directly related to the quantities probing magnetic, charge, metallic, and superconducting behaviours. We also discuss the as yet unresolved "minus-sign problem", and two ways to stabilize the algorithm at low temperatures.
We tutorially review the determinantal Quantum Monte Carlo method for fermionic systems, using the Hubbard model as a case study. Starting with the basic ingredients of Monte Carlo simulations for classical systems, we introduce aspects such as importance sampling, sources of errors, and finite-size scaling analyses. We then set up the preliminary steps to prepare for the simulations, showing that they are actually carried out by sampling discrete Hubbard-Stratonovich auxiliary fields. In this process the Green's function emerges as a fundamental tool, since it is used in the updating process, and, at the same time, it is directly related to the quantities probing magnetic, charge, metallic, and superconducting behaviours. We also discuss the as yet unresolved ‘minus-sign problem', and two ways to stabilize the algorithm at low temperatures.