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arXiv:2602.10629

Projection-Based Memory Kernel Coupling Theory for Quantum Dynamics: A Stable Framework for Non-Markovian Simulations

Wei Liu, Rui-Hao Bi, Yu Su, Limin Xu, Zhennan Zhou, Yao Wang, Wenjie Dou

quant-phphysics.chem-phSubmitted Feb 11, 2026• Announced Feb 12, 2026• 0 citations
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Abstract

We present a projection-based, stability-preserving methodology for computing time correlation functions in open quantum systems governed by generalized quantum master equations with non-Markovian effects. Building upon the memory kernel coupling theory framework, our approach transforms the memory kernel hierarchy into a system of coupled linear differential equations through Mori-Zwanzig projection, followed by spectral projection onto stable eigenmodes to ensure numerical stability. By systematically eliminating unstable modes while preserving the physically relevant dynamics, our method guaranties long-time convergence without introducing artificial damping or ad hoc modifications. The theoretical framework maintains mathematical rigor through orthogonal projection operators and spectral decomposition. Benchmark calculations on the spin-boson model show excellent agreement with exact hierarchical equations of motion results while achieving significant computational efficiency. This approach provides a versatile and reliable framework for simulating non-Markovian dynamics in complex systems.

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Physical Review Letters•Aug 29, 2025•7 citations
We present a projection-based, stability-preserving methodology for computing time correlation functions in open quantum systems governed by generalized quantum master equations with non-Markovian effects. Building upon the memory kernel coupling theory framework, our approach transforms the memory kernel hierarchy into a system of coupled linear differential equations through Mori-Zwanzig projection, followed by spectral projection onto stable eigenmodes to ensure numerical stability. By systematically eliminating unstable modes while preserving the physically relevant dynamics, our method guaranties long-time convergence without introducing artificial damping or ad hoc modifications. The theoretical framework maintains mathematical rigor through orthogonal projection operators and spectral decomposition. Benchmark calculations on the spin-boson model show excellent agreement with exact hierarchical equations of motion results while achieving significant computational efficiency. This approach provides a versatile and reliable framework for simulating non-Markovian dynamics in complex systems.
We introduce two complementary formulations within memory kernel coupling theory (MKCT) for non-Markovian quantum dynamics: a projection-based method (PMKCT) in the time domain and a continued fraction representation (CF-MKCT) in the frequency domain. The PMKCT operates on the matrix representation of MKCT and enforces asymptotic stability by removing unstable spectral components through orthogonal projection. The CF-MKCT yields a rapidly convergent representation, achieving high accuracy with only N ∼ 8 moments while preserving numerical stability by construction; the inverse Fourier transformation back to the time domain naturally yields a stable solution and converges rapidly with relatively few moments. Together, these two formulations provide a stable, accurate, and versatile framework for simulating non-Markovian quantum dynamics. Benchmark calculations on the spin-boson model with Ohmic spectral densities show excellent agreement with numerically exact results.
The generalized quantum master equation provides a powerful framework for non-Markovian dynamics of open quantum systems. However, the accurate and efficient evaluation of the memory kernel remains a challenge. In this work, we introduce a comprehensive tensorial extension to the Memory Kernel Coupling Theory (MKCT) to overcome this bottleneck. By elevating the original scalar formalism to a tensorial framework, the extended MKCT enables the calculation of general expectation values and cross-correlation functions. We demonstrate the numerical accuracy and efficiency of this method across multiple benchmark systems: capturing transient populations and coherences in the spin-boson model, resolving the excitonic absorption spectrum of the Fenna-Matthews-Olson complex, and simulating charge mobility in one-dimensional lattice models. These successful applications establish the tensorial MKCT as a highly efficient tool for investigating complex dynamics in open quantum systems.
Abstract We present a general numerical simulation method to solve non-Markovian dynamics of an open quantum system influenced by quantum Brownian motion. Based on the determined memory kernel function, this method enables the resolution of non-Markovian dynamics for a wide range of system Hamiltonians and spectral densities. The system dynamics are described by exact integro-differential operator equations without any common approximations and they are simulated in this work by definite-number equations with stochastic initial conditions. This approach ensures the applicability of mature numerical methods and maintains computational complexity that remains largely invariant, even when dealing with more complex models. The high accuracy of our simulation is evident from a comparison with the results obtained from corresponding exact master equations, underscoring the reliability and precision of our method.
Existing quantum algorithms for simulating dynamical systems -- from Hamiltonian simulation to linear and nonlinear differential equations solvers -- simulate Markovian dynamics, in which the system's future evolution depends solely on its current state. We turn our attention to developing quantum algorithms for non-Markovian dynamical systems where the system's future evolution depends on its past history and thus has memory. Specifically, we develop efficient algorithms for linear Volterra integro-differential equations (VIDEs) with a convolution memory kernel that output a quantum state encoding the state description over a time interval or at a particular time. Given efficient circuits for the problem inputs, our algorithms achieve an exponential speedup in system size over existing classical algorithms. We develop an algorithm for general kernels assuming that M<1\textsf{M} < 1M<1, where M\textsf{M}M characterizes the strength of the memory term relative to the dissipation of the Markovian part of the dynamics. We complement this with lower bounds for general-kernel VIDEs when M≥1\textsf{M} \geq 1M≥1, showing that the problem becomes intractable for a family of systems. However, by specializing to structured kernels which admit concise decompositions over exponentials, we develop efficient quantum algorithms even when M≥1\textsf M \geq 1M≥1 by converting the VIDE into a larger set of ODEs, a procedure which we call Markovianization. As an application of the overall framework, we discuss the Mori-Zwanzig formalism used in open quantum systems and fluid dynamics. Overall, our results expand the range of dynamical systems that quantum computers can simulate efficiently.
Dynamical observables can often be described by time correlation functions (TCFs). However, efficiently calculating TCFs for complex quantum systems is a significant challenge, which generally requires solving the full dynamics of the systems. This Letter presents the memory kernel coupling theory (MKCT), a general formalism for evaluating TCFs. The MKCT builds upon Mori's memory kernel formalism for TCFs. Our theory further decomposes the memory kernel into auxiliary kernels. Rapid decay of auxiliary kernels allows us to truncate the coupled equations of motion with high accuracy. Notably, only higher-order moments are sufficient as the input for obtaining TCFs. While this formalism is general, we carry out the numerical demonstration for a typical open quantum system--the spin-boson model.
Dynamical observables can often be described by time correlation functions (TCFs). However, efficiently calculating TCFs for complex quantum systems is a significant challenge, which generally requires solving the full dynamics of the systems. This Letter presents the memory kernel coupling theory (MKCT), a general formalism for evaluating TCFs. The MKCT builds upon Mori's memory kernel formalism for TCFs. Our theory further decomposes the memory kernel into auxiliary kernels. Rapid decay of auxiliary kernels allows us to truncate the coupled equations of motion with high accuracy. Notably, only higher-order moments are sufficient as the input for obtaining TCFs. While this formalism is general, we carry out the numerical demonstration for typical open quantum systems-the spin-boson model and the single impurity Anderson model.