Algorithms for optimized maximum entropy and diagnostic tools for analytic continuation

TL;DR

This paper introduces an optimized maximum-entropy algorithm for analytic continuation, providing a robust, efficient, and user-friendly software tool with new numerical methods, adaptive parameter selection, and reliability diagnostics, applicable to quantum physics data.

Contribution

The paper presents novel numerical approximations, an adaptive entropy weight selection method, and reliability diagnostics, enhancing the accuracy and efficiency of maximum-entropy analytic continuation.

Findings

Almost temperature-independent computational complexity

Effective entropy weight selection method

Reliable diagnostics for result assessment

Abstract

Analytic continuation of numerical data obtained in imaginary time or frequency has become an essential part of many branches of quantum computational physics. It is, however, an ill-conditioned procedure and thus a hard numerical problem. The maximum-entropy approach, based on bayesian inference, is the most widely used method to tackle that problem. Although the approach is well established and among the most reliable and efficient ones, useful developments of the method and of its implementation are still possible. In addition, while a few free software implementations are available, a well-documented, optimized, general purpose and user-friendly software dedicated to that specific task is still lacking. Here we analyze all aspects of the implementation that are critical for accuracy and speed, and present a highly optimized approach to maximum-entropy. Original algorithmic and conceptual contributions include (1) numerical approximations that yield a computational complexity that is almost independent of temperature and spectrum shape (including sharp Drude peaks in broad background for example) while ensuring quantitative accuracy of the result whenever precision of the data is sufficient, (2) a robust method of choosing the entropy weight $\alpha$ that follows from a simple consistency condition of the approach and the observation that information- and noise-fitting regimes can be identified clearly from the behavior of $\chi^2$ with respect to $\alpha$, and (3) several diagnostics to assess the reliability of the result. Benchmarks with test spectral functions of different complexity and an example with an actual physical simulation are presented. Our implementation, which covers most typical cases for fermions, bosons and response functions, is available as an open source, user friendly software.