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arXiv:2107.09635 · Journal of Computational Physics

Analyzing and predicting non-equilibrium many-body dynamics via dynamic mode decomposition

Jia Yin, Yang‐Hao Chan, Felipe H. da Jornada, Diana Yuan Qiu, Chao Yang, Steven G. Louie

Published Jan 16, 2023• 22 citations
arXivHTMLPDF

Abstract

Simulating the dynamics of a nonequilibrium quantum many-body system by computing the two-time Green's function associated with such a system is computationally challenging. However, we are often interested in the time-diagonal of such a Green's function or time-dependent physical observables that are functions of one time. In this paper, we discuss the possibility of using dynamic mode decomposition (DMD), a data-driven model order reduction technique, to characterize one-time observables associated with the nonequilibrium dynamics using snapshots computed within a small time window. The DMD method allows us to efficiently predict long time dynamics from a limited number of trajectory samples. We demonstrate the effectiveness of DMD on a model two-band system. We show that, in the equilibrium limit, the DMD analysis yields results that are consistent with those produced from a linear response analysis. In the nonequilibrium case, the extrapolated dynamics produced by DMD is more accurate than a special Fourier extrapolation scheme presented in this paper. We point out a potential pitfall of the standard DMD method caused by insufficient spatial/momentum resolution of the discretization scheme. We show how this problem can be overcome by using a variant of the DMD method known as higher order DMD.

DOI
10.1016/j.jcp.2023.111909

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Simulating dynamics of open quantum systems is sometimes a significant challenge, despite the availability of various exact or approximate methods. Particularly when dealing with complex systems, the huge computational cost will largely limit the applicability of these methods. In this work, we investigate the usage of dynamic mode decomposition (DMD) to evaluate the rate kernels in quantum rate processes. DMD is a data-driven model reduction technique that characterizes the rate kernels using snapshots collected from a small time window, allowing us to predict the long-term behaviors with only a limited number of samples. Our investigations show that whether the external field is involved or not, the DMD can give accurate prediction of the result compared with the traditional propagations, and simultaneously reduce the required computational cost.
The Hartree-Fock generalized Kadanoff-Baym ansatz (HF-GKBA) offers an approximate numerical procedure for propagating the two-time nonequilibrium Green's function (NEGF). Here, using the GWGWGW self-energy, we compare the HF-GKBA to exact results for a variety of systems with long- and short-range interactions, different two-body interaction strengths, and various nonequilibrium preparations. We find excellent agreement between the HF-GKBA and exact time evolution in models when more realistic long-range exponentially decaying interactions are considered. This agreement persists for long times and for intermediate to strong interaction strengths. In large systems, HF-GKBA becomes prohibitively expensive for long-time evolutions. For this reason, we look at the use of dynamical mode decomposition (DMD) to reconstruct long-time NEGF trajectories from a sample of the initial trajectory. Using no more than 16% of the total time evolution, we reconstruct the total trajectory with high fidelity. Our results show the potential for DMD to be used in conjunction with HF-GKBA to calculate long-time trajectories in large-scale systems.
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Dynamic mode decomposition (DMD) is a data-driven method for the estimation, prediction, and control of complex dynamical systems, which has gained much attention in the fields of nonlinear dynamics and fluid mechanics. A DMD method for quantum spin systems, described by a linear dynamical system of a finite-dimensional set of observables, has been proposed recently. In this study, we propose two DMD methods applicable to infinite-dimensional open quantum systems, which use time-series data obtained by quantum state tomography. First, we propose a kernel DMD method for a data-driven spectral analysis of the Liouville superoperator. Second, we propose a method for the parameter estimation of the Liouville superoperator, which incorporates prior knowledge of the model structure into DMD. The proposed methods can accurately reconstruct the system dynamics and show that DMD frameworks can be applicable to infinite-dimensional open quantum systems.
We propose a hybrid approach to simulate quantum many-body dynamics by combining Trotter-based quantum evolution with classical dynamic mode decomposition. In quantum simulation, the interest often lies in estimating observables rather than explicitly obtaining the wave function. Instead of characterizing a quantum state, our method predicts observables of the quantum state at later times by using data from a set of short-time measurements from a quantum computer. For a fixed set of measurements, the global error bound for our method scales at most as O(t3/2)\mathcal{O}(t^{3/2})O(t3/2), with constants determined by the DMD approximation error and the conditioning of the learned modes. We apply our method to quench dynamics in the Hubbard model and nearest neighbor spin systems and show that the observable properties can be predicted up to a reasonable error by controlling the number of data points obtained from the quantum measurements.