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Physical review. B, Condensed matter

Stochastic method for analytic continuation of quantum Monte Carlo data

Anders W. Sandvik

Published May 1, 1998• 306 citations
Publisher

Abstract

A method for analytic continuation of quantum Monte Carlo data is presented. The spectrum $A(\ensuremath{\omega})$ is parametrized as a sum of $\ensuremath{\delta}$ functions, the weights ${A}_{i}$ of which are sampled according to a distribution $p(A)\ensuremath{\sim}\mathrm{exp}(\ensuremath{-}{\ensuremath{\chi}}^{2}/\ensuremath{\Theta})$. It is argued that the calculated entropy $S$ provides a criterion for determining the $\ensuremath{\Theta}$ corresponding to the ``best'' averaged spectrum. The appearance of spurious structure is signaled by a sharp drop in $〈S(\ensuremath{\Theta})〉$, which in test cases is preceded by a local maximum. Results for the dynamic spin structure factor of a $16$-site Heisenberg chain obtained at this maximum are in better agreement with exact results than ``classic'' maximum-entropy results.

DOI
10.1103/physrevb.57.10287

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A method for analytic continuation of quantum Monte Carlo data is presented. The spectrum A(\ensuremathω)A(\ensuremath{\omega})A(\ensuremathω) is parametrized as a sum of \ensuremathδ\ensuremath{\delta}\ensuremathδ functions, the weights Ai{A}_{i}Ai​ of which are sampled according to a distribution p(A)\ensuremath∼exp(\ensuremath−\ensuremathχ2/\ensuremathΘ)p(A)\ensuremath{\sim}\mathrm{exp}(\ensuremath{-}{\ensuremath{\chi}}^{2}/\ensuremath{\Theta})p(A)\ensuremath∼exp(\ensuremath−\ensuremathχ2/\ensuremathΘ). It is argued that the calculated entropy SSS provides a criterion for determining the \ensuremathΘ\ensuremath{\Theta}\ensuremathΘ corresponding to the best'' averaged spectrum. The appearance of spurious structure is signaled by a sharp drop in $〈S(\ensuremath{\Theta})〉$, which in test cases is preceded by a local maximum. Results for the dynamic spin structure factor of a $16$-site Heisenberg chain obtained at this maximum are in better agreement with exact results than classic'' maximum-entropy results.
We report multipronged progress on the stochastic averaging approach to numerical analytic continuation of imaginary-time correlation functions computed by quantum Monte Carlo simulations. After reviewing the conventional maximum-entropy approach and established stochastic analytic continuation methods, we present several new developments in which the configurational entropy of the sampled spectrum plays a key role. Parametrizing the spectrum as a large number of δ-functions in continuous frequency space, an exact calculation of the entropy lends support to a simple goodness-of-fit criterion for the optimal sampling temperature. We also compare spectra sampled in continuous frequency with those from amplitudes sampled on a fixed frequency grid. Insights into the functional form of the entropy in different cases allow us to demonstrate equivalence in a generalized thermodynamic limit (large number of degrees of freedom) of the average spectrum and the maximum-entropy solution, with different parametrizations corresponding to different forms of the entropy in the prior probability. These results revise prevailing notions of the maximum-entropy method and its relationship to stochastic analytic continuation. In further developments of the sampling approach, we explore various adjustable (optimized) constraints that allow sharp low-temperature spectral features to be resolved, in particular at the lower frequency edge. The constraints, e.g., the location of the edge or the spectral weight of a quasi-particle peak, are optimized using a statistical criterion based on entropy minimization under the condition of optimal fit. We show with several examples that this method can correctly reproduce both narrow and broad quasi-particle peaks. We next introduce a parametrization for more intricate spectral functions with sharp edges, e.g., power-law singularities. We present tests with synthetic data as well as with real simulation data for the spin-1/2 Heisenberg chain, where a divergent edge of the dynamic structure factor is due to deconfined spinon excitations. Our results demonstrate that distortions of sharp edges or quasi-particle peaks, which arise with other analytic continuation methods, propagate and cause artificial spectral features also at higher energies. The constrained sampling methods overcome this problem and allow analytic continuation of spectra with sharp edge features at unprecedented fidelity. We present results for S=1/2 Heisenberg 2-leg and 3-leg ladders to illustrate the ability of the methods to resolve spectral features arising from both elementary and composite excitations. Finally, we also propose how the methods developed here could be used as “pre processors” for analytic continuation by machine learning. Edge singularities and narrow quasi-particle peaks being ubiquitous in quantum many-body systems, we expect the new methods to be broadly useful and take numerical analytic continuation to a new quantitative level in many applications.
A method for analytic continuation of imaginary-time correlation functions (here obtained in quantum Monte Carlo simulations) to real-frequency spectral functions is proposed. Stochastically sampling a spectrum parametrized by a large number of δ functions, treated as a statistical-mechanics problem, it avoids distortions caused by (as demonstrated here) configurational entropy in previous sampling methods. The key development is the suppression of entropy by constraining the spectral weight to within identifiable optimal bounds and imposing a set number of peaks. As a test case, the dynamic structure factor of the S=1/2 Heisenberg chain is computed. Very good agreement is found with Bethe ansatz results in the ground state (including a sharp edge) and with exact diagonalization of small systems at elevated temperatures.
We present an algorithm for the analytic continuation of imaginary-time quantum Monte Carlo data which is strictly based on principles of Bayesian statistical inference. Within this framework we are able to obtain an explicit expression for the calculation of a weighted average over possible energy spectra, which can be evaluated by standard Monte Carlo simulations, yielding as by-product also the distribution function as function of the regularization parameter. Our algorithm thus avoids the usual ad hoc assumptions introduced in similar algorithms to fix the regularization parameter. We apply the algorithm to imaginary-time quantum Monte Carlo data and compare the resulting energy spectra with those from a standard maximum-entropy calculation.
An outstanding problem in the simulation of condensed-matter phenomena is how to obtain dynamical information. We consider the numerical analytic continuation of imaginary-time quantum Monte Carlo data to obtain real-frequency spectral functions. This is an extremely ill-posed problem similar to the inversion of a Laplace transform. We suggest an image-reconstruction approach, which has been widely applied to data analysis in experimental research. Specifically, we apply the maximum-entropy method (ME) to the analytic continuation of quantum Monte Carlo data. We report encouraging preliminary results for the Fano-Anderson model of an impurity state in a continuum. The incorporation of additional prior information, such as sum rules and asymptotic behavior, can be expected to significantly improve results. We compare (ME) to alternative methods. We also discuss statistical error propagation for the analytic continuation problem via the likelihood function, which is independent of the choice of image-reconstruction method. This includes the sensitivity of the data to structure in the spectral function, the optimization of Monte Carlo simulations, and how to incorporate covariance in the statistical errors of the Monte Carlo method.
A new algorithm for analytic continuation of noisy quantum Monte Carlo (QMC) data from the Matsubara domain to real frequencies is proposed. Unlike the widely used maximum-entropy (MaxEnt) procedure, our method is linear with respect to input data and can therefore be applied to off-diagonal components of a thermal Green's function, or to a self-energy function. The latter possibility is used to analyze QMC results for the half-filled single-band Hubbard model on a Bethe lattice at a low temperature. Our method qualitatively resolves peaks near the inner edges of the Hubbard bands in the vicinity of a Mott transition, whereas a MaxEnt procedure does not. An existence of such structures has been clearly established before in a high-precision D-DMRG calculation by Karski et al. We also analyze a stability of the new method subject to changes of adjustable parameters.
The analytic continuation of imaginary-time quantum Monte Carlo data to extract real-frequency spectra remains a key problem in connecting theory with experiment. Here we present a fast and efficient stochastic optimization method (FESOM) as a more accessible variant of the stochastic optimization method introduced by Mishchenko et al. [Phys. Rev. B 62, 6317 (2000)], and we benchmark the resulting spectra with those obtained by the standard maximum entropy method for three representative test cases, including data taken from studies of the two-dimensional Hubbard model. We generally find that our FESOM approach yields spectra similar to the maximum entropy results. In particular, while the maximum entropy method yields superior results when the quality of the data is strong, we find that FESOM is able to resolve fine structure with more detail when the quality of the data is poor. In addition, because of its stochastic nature, the method provides detailed information on the frequency-dependent uncertainty of the resulting spectra, while the maximum entropy method does so only for the spectral weight integrated over a finite frequency region. We therefore believe that this variant of the stochastic optimization approach provides a viable alternative to the routinely used maximum entropy method, especially for data of poor quality.