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arXiv:2502.18095 · Physical review. B./Physical review. B

Scrutinizing the Mori memory function for diffusion in periodic quantum systems

Scott D. Linz, Jiaozi Wang, Robin Steinigeweg, Jochen Gemmer B

Published Jun 10, 2025• 2 citations
arXivHTMLPDF

Abstract

Diffusion is an ubiquitous phenomenon. It is a widespread belief that as long as the area under a current autocorrelation function converges in time, the corresponding spatiotemporal density dynamics should be diffusive. This may be viewed as a result of the combination of linear response theory with the Einstein relation. However, attempts to derive this statement from first principles are notoriously challenging. We first present a counterexample by constructing a correlation functions of some density wave, such that the area under the corresponding current autocorrelation function converges, but the dynamics do not obey a diffusion equation. Then we will introduce a method based on the recursion method and the Mori memory formalism, that may help to actually identify diffusion. For a decisive answer, one would have to know infinitely many so called Lanczos coefficients, which is unattainable in most cases. However, in the examples examined in this paper, we find that the practically computable number of Lanczos coefficients suffices for a strong guess.

DOI
10.1103/xmb5-bsq3

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Diffusion is an ubiquitous phenomenon. It is a widespread belief that as long as the area under a current autocorrelation function converges in time, the corresponding spatiotemporal density dynamics should be diffusive. This may be viewed as a result of the combination of linear response theory with the Einstein relation. However, attempts to derive this statement from first principles are notoriously challenging. We first present a counterexample by constructing a correlation functions of some density wave, such that the area under the corresponding current autocorrelation function converges, but the dynamics do not obey a diffusion equation. Then we will introduce a method based on the recursion method and the Mori memory formalism, that may help to actually identify diffusion. For a decisive answer, one would have to know infinitely many so called Lanczos coefficients, which is unattainable in most cases. However, in the examples examined in this paper, we find that the practically computable number of Lanczos coefficients suffices for a strong guess.
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We consider an autocorrelation function of a quantum mechanical system through the lens of the so-called recursive method, by iteratively evaluating Lanczos coefficients or solving a system of coupled differential equations in the Mori formalism. We first show that both methods are mathematically equivalent, each offering certain practical advantages. We then propose an approximation scheme to evaluate the autocorrelation function and use it to estimate the equilibration time τ for the observable in question. With only a handful of Lanczos coefficients as the input, this scheme yields an accurate order of magnitude estimate of τ, matching state-of-the-art numerical approaches. We develop a simple numerical scheme to estimate the precision of our method. We test our approach using several numerical examples exhibiting different relaxation dynamics. Our findings provide a practical way to quantify the equilibration time of isolated quantum systems, a question which is both crucial and notoriously difficult.
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We suggest a method to compute approximations to temporal correlation functions of few-body observables in chaotic many-body systems in the thermodynamic limit based on the respective Lanczos coefficients. Given the knowledge of these Lanczos coefficients, the method is very cheap. Usually, accuracy increases with more Lanczos coefficients taken into account; however, we numerically find and analytically argue that the convergence is rather quick if the Lanczos coefficients exhibit a smoothly increasing structure. For pertinent examples, we compare with data from dynamical typicality computations for large but finite systems and find good agreement if few Lanczos coefficients are taken into account. From the method, it is evident that in these cases the correlation functions are well described by a low number of damped oscillations.
We report an implementation of the recursion method that addresses quantum many-body dynamics in the nonperturbative regime. The method essentially amounts to constructing a Lanczos basis in the space of operators and solving coupled Heisenberg equations in this basis. The reported implementation has two key ingredients: a computer-algebraic routine for the symbolic calculation of nested commutators and a procedure to extrapolate the sequence of Lanczos coefficients according to the universal operator growth hypothesis. We apply the method to calculate infinite-temperature correlation functions for spin-1/21/21/2 systems on one- and two-dimensional lattices. In two dimensions the accessible timescale is large enough to essentially embrace the relaxation to equilibrium. The method allows one to accurately calculate transport coefficients. As an illustration, we compute the diffusion constant for the transverse-field Ising model on a square lattice.