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arXiv:0807.2553 · Physical Review B

Path-integral representation for quantum spin models: Application to the quantum cavity method and Monte Carlo simulations

Florent Krząkała, Alberto Rosso, Guilhem Semerjian, Francesco Zamponi

Published Oct 30, 2008• 73 citations
arXivHTMLPDF

Abstract

The cavity method is a well-established technique for solving classical spin models on sparse random graphs (mean-field models with finite connectivity). Laumann et al. [Phys. Rev. B 78, 134424 (2008)] proposed recently an extension of this method to quantum spin-1/2 models in a transverse field, using a discretized Suzuki-Trotter imaginary-time formalism. Here we show how to take analytically the continuous imaginary-time limit. Our main technical contribution is an explicit procedure to generate the spin trajectories in a path-integral representation of the imaginary-time dynamics. As a side result we also show how this procedure can be used in simple heat bath Monte Carlo simulations of generic quantum spin models. The replica symmetric continuous-time quantum cavity method is formulated for a wide class of models and applied as a simple example on the Bethe lattice ferromagnet in a transverse field. The results of the methods are confronted with various approximation schemes in this particular case. On this system we performed quantum Monte Carlo simulations that confirm the exactness of the cavity method in the thermodynamic limit.

DOI
10.1103/physrevb.78.134428

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The cavity method is a well-established technique for solving classical spin models on sparse random graphs (mean-field models with finite connectivity). Laumann et al. [Phys. Rev. B 78, 134424 (2008)] proposed recently an extension of this method to quantum spin-1/2 models in a transverse field, using a discretized Suzuki-Trotter imaginary-time formalism. Here we show how to take analytically the continuous imaginary-time limit. Our main technical contribution is an explicit procedure to generate the spin trajectories in a path-integral representation of the imaginary-time dynamics. As a side result we also show how this procedure can be used in simple heat bath Monte Carlo simulations of generic quantum spin models. The replica symmetric continuous-time quantum cavity method is formulated for a wide class of models and applied as a simple example on the Bethe lattice ferromagnet in a transverse field. The results of the methods are confronted with various approximation schemes in this particular case. On this system we performed quantum Monte Carlo simulations that confirm the exactness of the cavity method in the thermodynamic limit.
We address the possibility of performing numerical Monte Carlo simulations for the thermodynamics of quantum dissipative systems. Dissipation is considered within the Caldeira-Leggett formulation, which describes the system in the path-integral formalism through the inclusion of an influence action that is bilocal and quadratic in the system's coordinates. At a first sight the usual direct approach of discretizing the path integral could seem feasible, but complications arise when one tries to introduce a physically meaningful dissipation kernel: in particular its imaginary-time dependence turns out to be severely singular and difficult to evaluate analytically, in spite of the simple expressions for its Matsubara components. We therefore propose to face the numerical problem using Fourier path-integral Monte Carlo, that can be formulated in two different ways: transforming the continuous paths and then truncating the high Fourier components (with possible improvements upon the truncation procedure), or performing the Fourier transformation upon the discretized paths. The latter choice leads to a simpler formulation and allows for a better control of the extrapolation to the limit of infinite Trotter number. The method is implemented for a single nonlinear particle with Ohmic dissipation and for a phi(4) chain with Drude-like dissipation.
The cavity-field method, recently used for classical spin glasses, is extended to study the infinite-range Ising spin-glass model in a transverse field, by means of the Trotter-Suzuki transformation. Within this approach, which relies on well-known mathematics and deals with quantities that have transparent physical significance by avoiding the replica method, the quantum version of the classical Thouless-Anderson-Palmer equation is obtained. The phase diagram of the model is also obtained and full agreement with previous replica-method results is found.
Dynamical mean-field theory (DMFT) is one of the most widely-used methods to treat accurately electron correlation effects in ab-initio real material calculations. Many modern large-scale implementations of DMFT in electronic structure codes involve solving a quantum impurity model with a continuous-time quantum Monte Carlo (CT-QMC) solver [Rubtsov et al., Phys. Rev. B 72, 035122 (2005); Werner et al., Phys. Rev. Lett. 97, 076405 (2006); Werner and Millis, Phys. Rev. B 74, 155107 (2006); Gull et al., Rev. Mod. Phys. 83, 349 (2011)]. The main advantage of CT-QMC is that, unlike standard quantum Monte Carlo approaches, it is able to generate the local Green's functions $G(\ensuremath{\tau})$ of the correlated system on an arbitrarily fine imaginary time $\ensuremath{\tau}$ grid, and is free of any systematic errors. In this work, we extend a hybrid QMC solver proposed by Khatami et al. [Phys. Rev. E 81, 056703 (2010)] and Rost et al. [Phys. Rev. E 87, 053305 (2013)] to a multiorbital context. This has the advantage of enabling impurity solver QMC calculations to scale linearly with inverse temperature $\ensuremath{\beta}$, and permit its application to ddd- and fff-band materials. In addition, we present a Green's-function processing scheme which generates accurate quasicontinuous imaginary time solutions of the impurity problem which overcome errors inherent to standard QMC approaches. This solver and processing scheme are incorporated into a full DFT+DMFT calculation using the castep DFT code [Clark et al., Z. Kristallogr. 220, 567 (2005)]. Benchmark calculations for SrVO3{\mathrm{SrVO}}_{3}SrVO3​ properties are presented. The computational efficiency of this method is also demonstrated.
Suzuki-Trotter decomposition is a well-known technique used to calculate the partition function of quantum spin systems, in which the imaginary-time dependence of the partition function occurs inevitably. Since it is very difficult to explicitly treat the imaginary-time dependence of the partition function, we usually neglect the imaginary-time dynamical effect, which is called the static approximation. Although the static approximation is the first approach, it is not even clear when the static approximation is justified for mean-field quantum spin systems, that is, mean-field quantum spin systems have not been solved exactly so far. In this study, we solve exactly the partition function for a particular class of mean-field quantum spin systems including randomness without the static approximation. The partition function can be regarded as a result of time evolution in the imaginary-time Schrödinger equation, and solving the exact solution of the partition function is equivalent to solving the optimal control problem in the imaginary-time Schrödinger equation. As the result, the solution of the optimal control problem coincides exactly with the static approximate solution of the partition function and, therefore, the static approximation is exact for the particular class of mean-field quantum spin systems including randomness in general. Furthermore, we prove that the analysis of the previous study in quantum annealing is exact where the non-stoquastic interaction and the inhomogeneous transverse field accelerate the computational time exponentially for mean-field quantum spin systems.
We describe an algorithm for the numerical simulation of quantum spin and boson systems. The method is based on the Trotter decomposition in imaginary time and a decoupling by auxiliary Ising spins. It can be applied, in principle, to arbitrary (random) spin systems, however, in general it suffers from the ``minus-sign problem.'' This problem is absent in the case of the Ising model in a transverse field in arbitrary dimensions and geometries. We show test results for the spin-1/2 XY\mathrm{XY}XY model, the one-dimensional transverse Ising model with disorder, and the phase transition induced by a transverse field in the two-dimensional Ising model.
The authors develop a quantum Monte Carlo procedure for the xxz spin chain. The quantum model in one dimension is mapped by a path integral method based on the Trotter formula into the infinite anisotropy limit of a classical two-dimensional spin system. The expectation values of the energy density, susceptibility and static s z -s z structure function are computed in the classical model for finite but increasing anisotropy. The computation method is a Monte Carlo simulation of the classical system. The results are systematically extrapolated to the infinite anisotropy limit.