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arXiv:1702.03056 · Physical review. E

Sparse modeling approach to analytical continuation of imaginary-time quantum Monte Carlo data

Junya Otsuki, Masayuki Ohzeki, Hiroshi Shinaoka, Kazuyoshi Yoshimi

Published Jun 21, 2017• 107 citations
arXivHTMLPDF

Abstract

A data-science approach to solving the ill-conditioned inverse problem for analytical continuation is proposed. The root of the problem lies in the fact that even tiny noise of imaginary-time input data has a serious impact on the inferred real-frequency spectra. By means of a modern regularization technique, we eliminate redundant degrees of freedom that essentially carry the noise, leaving only relevant information unaffected by the noise. The resultant spectrum is represented with minimal bases and thus a stable analytical continuation is achieved. This framework further provides a tool for analyzing to what extent the Monte Carlo data need to be accurate to resolve details of an expected spectral function.

DOI
10.1103/physreve.95.061302

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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.
Many fields of physics use quantum Monte Carlo (QMC) simulations to simulate quantum systems in imaginary-time τττ and estimate imaginary-time correlation functions (ITCF). However, extracting dynamic ωωω-dependent quantities from ITCFs is a notoriously difficult task, known as analytic continuation (AC), that amounts to solving an exponentially ill-conditioned inverse problem. Within the AC literature, there are competing stochastic and regularized approaches, as well as an emerging collection of works using parameterized models like neural networks. Here we transcend the traditional divides between the communities, introducing the regularized stochastic optimization method (RSOM). This method reformulates AC as a dictionary learning problem, discovering a sparse dictionary to represent the solution. Our approach is motivated by the astounding results dictionary learning has produced in many scientific fields. Remarkably, RSOM discovers a sparse dictionary that maps an ill-conditioned inverse problem to a low-dimensional problem that is well-conditioned. We demonstrate that the method yields competitive results for common synthetic test problems as well as for authentic QMC data from the finite temperature electron gas. This work exposes that a dictionary exists within all stochastic and regularized methods and that dictionary learning provides a new angle of attack for future AC methods.
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.
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.
Abstract Analytic continuation maps imaginary-time Green’s functions obtained by various theoretical/numerical methods to real-time response functions that can be directly compared with experiments. Analytic continuation is an important bridge between many-body theories and experiments but is also a challenging problem because such mappings are ill-conditioned. In this work, we develop a neural network (NN)-based method for this problem. The training data is generated either using synthetic Gaussian-type spectral functions or from exactly solvable models where the analytic continuation can be obtained analytically. Then, we applied the trained NN to the testing data, either with synthetic noise or intrinsic noise in Monte Carlo simulations. We conclude that the best performance is always achieved when a proper amount of noise is added to the training data. Moreover, our method can successfully capture multi-peak structure in the resulting response function for the cases with the best performance. The method can be combined with Monte Carlo simulations to compare with experiments on real-time dynamics.