Maximum quantum entropy method: the analytic continuation of matrix-valued Green's functions

Ryan Levy, J. P. F. LeBlanc, Emanuel Gull

Richard N. Silver

Gernot J. Kraberger, Robert Triebl, Manuel Zingl +1 more

We present a generalization of the maximum entropy method to the analytic continuation of matrix-valued Green's functions. To treat off-diagonal elements correctly based on Bayesian probability theory, the entropy term has to be extended for spectral functions that are possibly negative in some frequency ranges. In that way, all matrix elements of the Green's function matrix can be analytically continued; we introduce a computationally cheap element-wise method for this purpose. However, this method cannot ensure important constraints on the mathematical properties of the resulting spectral functions, namely positive semidefiniteness and Hermiticity. To improve on this, we present a full matrix formalism, where all matrix elements are treated simultaneously. We show the capabilities of these methods using insulating and metallic dynamical mean-field theory (DMFT) Green's functions as test cases. Finally, we apply the methods to realistic material calculations for ${\mathrm{LaTiO}}_{3}$, where off-diagonal matrix elements in the Green's function appear due to the distorted crystal structure.

Timothy C. Wallstrom

Johan Schött

This thesis is mainly a computational work studying the analytical continuation of Green’s functions using the Maximum Entropy method. A strongly correlated electron system is described with the single-band Hubbard model and paramagnetic solutions are studied using Dynamic Mean Field Theory on a Bethe lattice. Continuous Time Quantum Monte Carlo is used as Impurity solver, for the infinite Anderson model at a finite temperature, to obtain the Matsubara single-particle Green’s function propagator. Both metallic and insulating spectral functions are obtained using the Maximum Entropy Method. General properties of the Maximum Entropy Method as an analytic continuation method from imaginary to real time are also discussed.

Li Huang, Shuang Liang

In this paper, we propose an analytic continuation method to extract real-frequency spectral functions from imaginary-frequency Green's functions of quantum many-body systems. This method is based on the pole representation of Matsubara Green's function and a stochastic sampling procedure is utilized to optimize the amplitudes and locations of poles. In order to capture narrow peaks and sharp band edges in the spectral functions, a constrained sampling algorithm and a self-adaptive sampling algorithm are developed. To demonstrate the usefulness and performance of this method, we at first apply it to study the spectral functions of representative fermionic and bosonic correlators. Then we employ this method to tackle the analytic continuation problems of matrix-valued Green's functions. The synthetic Green's functions, as well as realistic correlation functions from finite-temperature quantum many-body calculations, are used as input. The benchmark results demonstrate that this method is capable of reproducing most of the key characteristics in the spectral functions. The sharp, smooth, and multipeak features in both low- and high-frequency regions of spectral functions could be accurately resolved, which overcomes one of the main limitations of the traditional maximum entropy method. More importantly, it exhibits excellent robustness with respect to noisy and incomplete input data. The causality of spectral function is always satisfied even in the presence of sizable noises. As a by-product, this method could derive a fitting formula for the Matsubara data, which provides a compact approximation to the many-body Green's functions. Hence, we expect that this method could become a pivotal workhorse for numerically analytic continuation and be broadly useful in many applications.