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arXiv:cond-mat/9703200 · Journal of Experimental and Theoretical Physics

Exact, complete, and universal continuous-time worldline Monte Carlo approach to the statistics of discrete quantum systems

Nikolay V. Prokof'ev, B. V. Svistunov, I. S. Tupitsyn

Published Aug 1, 1998• 408 citations
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Abstract

We show how the worldline quantum Monte Carlo procedure, which usually relies on an artificial time discretization, can be formulated directly in continuous time, rendering the scheme exact. For an arbitrary system with discrete Hilbert space, none of the configuration update procedures contain small parameters. We find that the most effective update strategy involves the motion of worldline discontinuities (both in space and time), i.e., the evaluation of the Green’s function. Being based on local updates only, our method nevertheless allows one to work with the grand canonical ensemble and nonzero winding numbers, and to calculate any dynamical correlation function as easily as expectation values of, e.g., total energy. The principles found for the update in continuous time generalize to any continuous variables in the space of discrete virtual transitions, and in principle also make it possible to simulate continuous systems exactly.

DOI
10.1134/1.558661

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We extend the Worldline Monte Carlo approach to computationally simulating the Feynman path integral of non-relativistic multi-particle quantum-mechanical systems. We show how to generate an arbitrary number of worldlines distributed according to the (free) kinetic part of the multi-particle quantum dynamics and how to simulate interactions between worldlines in the ensemble. We test this formalism with two- and three-particle quantum mechanical systems, with both long range Coulomb-like interactions between the particles and external fields acting separately on the particles, in various spatial dimensionality. We extract accurate estimations of the ground state energy of these systems using the late-time behaviour of the propagator, validating our approach with numerically exact solutions obtained via straightforward diagonalisation of the Hamiltonian. Systematic benchmarking of the new approach, presented here for the first time, shows that the computational complexity of Wordline Monte Carlo scales more favourably with respect to standard numerical alternatives. The method, which is general, numerically exact, and computationally not intensive, can easily be generalised to relativistic systems.
A review of the loop algorithm , its generalizations, and its relation to some other Monte Carlo techniques is given. The loop algorithm is a quantum Monte Carlo procedure that employs non-local changes of worldline configurations, determined by local stochastic decisions. It is based on a formulation of quantum models of any dimension in an extended ensemble of worldlines and graphs, and is related to Swendsen-Wang algorithms. It can be represented directly on an operator level, both with a continuous imaginary time path integral and with the stochastic series expansion. It overcomes many of the difficulties of traditional worldline simulations. Autocorrelations are reduced by orders of magnitude. Grand-canonical ensembles, off-diagonal operators, and variance reduced estimators are accessible. In some cases, infinite systems can be simulated. For a restricted class of models, the fermion sign problem can be overcome. Transverse magnetic fields are handled efficiently, in contrast to strong diagonal fields. The method has been applied successfully to a variety of models for spin and charge degrees of freedom, including Heisenberg and XYZ spin models, hard-core bosons, Hubbard and t - J -models. Owing to the improved efficiency, precise calculations of asymptotic behaviour and of quantum critical exponents have been possible.
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.