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arXiv:2302.11317 · Chinese Physics B

Neural network analytic continuation for Monte Carlo: Improvement by statistical errors

Kai-Wei Sun, Fa Wang

Published Apr 16, 2023• 4 citations
arXivHTMLPDF

Abstract

This study explores the use of neural network-based analytic continuation to extract spectra from Monte Carlo data. We apply this technique to both synthetic and Monte Carlo-generated data. The training sets for neural networks are carefully synthesized without “data leakage”. We find that the training set should match the input correlation functions in terms of statistical error properties, such as noise level, noise dependence on imaginary time, and imaginary time-displaced correlations. We have developed a systematic method to synthesize such training datasets. Our improved algorithm outperforms the widely used maximum entropy method in highly noisy situations. As an example, our method successfully extracted the dynamic structure factor of the spin-1/2 Heisenberg chain from quantum Monte Carlo simulations.

DOI
10.1088/1674-1056/accd4c

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An important problem in many-body physics is to reconstruct the spectral density from the imaginary-time domain Green's function. Typically, the imaginary-time Green's function is generated by Monte Carlo methods. As the one-point fermionic kernel diverges exponentially for large frequencies, numerical noise generically causes instabilities. We use a convolutional neural network to obtain the spectral density for a given imaginary time Green's function. The network is trained by data which we generate using random Gaussians. We improve the training data set available by including collision centers for the Gaussians rather than employing uniformly distributed Gaussians. Our network is constructed in such a way that its output fulfills positive semidefiniteness. We compare the results of our network with results of the Maximum Entropy method (MaxEnt), a standard method for the same reconstruction problem for the spectral density. This comparison is performed for three different cases, namely our Gaussian based test data as well as two physical models, the 1d Hubbard model showing spin-charge separation, and the two-dimensional SSH model in the self-consistent Born approximation. We find that the network outperforms MaxEnt when presented data close to the training set. For the physical models considered, MaxEnt recognizes physical features more precisely as compared to our network prediction. While it is hard to improve MaxEnt, the quality of the network depends on the training data set which can be systematically enhanced and improved.
Inverse problems are encountered in many domains of physics, with analytic continuation of the imaginary Green's function into the real frequency domain being a particularly important example. However, the analytic continuation problem is ill defined and currently no analytic transformation for solving it is known. We present a general framework for building an artificial neural network (ANN) that solves this task with a supervised learning approach. Application of the ANN approach to quantum Monte Carlo calculations and simulated Green's function data demonstrates its high accuracy. By comparing with the commonly used maximum entropy approach, we show that our method can reach the same level of accuracy for low-noise input data, while performing significantly better when the noise strength increases. The computational cost of the proposed neural network approach is reduced by almost three orders of magnitude compared to the maximum entropy method.
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.
We address the problem of analytic continuation of imaginary-frequency Green's functions, which is crucial in many-body physics, using machine learning based on a multilevel residual neural network. We specifically address potential biases that can be introduced due to the use of artificially created spectral functions that are employed to train the neural network. We also implement an uncertainty estimation of the predicted spectral function, based on Monte Carlo dropout, which allows us to identify frequency regions where the prediction might not be accurate, and we study the effect of noise, in particular also for situations where the noise level during training is different from that in the actual data. Our analysis demonstrates that this method can indeed achieve a high quality of prediction, comparable to or better than the widely used maximum entropy method, but that further improvement is currently limited by the lack of true data that can be used for training. We also benchmark our approach by applying it to the case of SrVO3{\mathrm{SrVO}}_{3}SrVO3​, where an accurate spectral function has been obtained from dynamical mean-field theory using a solver that works directly on the real frequency axis.
Stochastic analytic continuation (SAC) of quantum Monte Carlo (QMC) imaginary-time correlation function data is a valuable tool in connecting many-body models to experimentally measurable dynamic response functions. Recent developments of the SAC method have allowed for spectral functions with sharp features, e.g., narrow peaks and divergent edges, to be resolved with unprecedented fidelity. Often it is not known what exact sharp features, if any, are present a priori, and, due to the ill-posed nature of the analytic continuation problem, multiple spectral representations may be acceptable. In this work we borrow from the machine learning and statistics literature and implement a cross validation technique to provide an unbiased method to identify the most likely spectrum among a set obtained with different spectral parametrizations and imposed constraints. We demonstrate the power of this method with examples using imaginary-time data generated by QMC simulations and synthetic data generated from artificial spectra. Our procedure, which can be considered a form of model selection, can be applied to a variety of numerical analytic continuation methods, beyond just SAC.