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arXiv:2409.17051 · The Journal of Chemical Physics

Extracting dynamical maps of non-Markovian open quantum systems

David J. Strachan, Archak Purkayastha, Stephen R. L. Clark

Published Oct 16, 2024• 6 citations
arXivHTMLPDF

Abstract

The most general description of quantum evolution up to a time τ is a completely positive tracing preserving map known as a dynamical mapΛ̂(τ). Here, we consider Λ̂(τ) arising from suddenly coupling a system to one or more thermal baths with a strength that is neither weak nor strong. Given no clear separation of characteristic system/bath time scales, Λ̂(τ) is generically expected to be non-Markovian; however, we do assume the ensuing dynamics has a unique steady state, implying the baths possess a finite memory time τm. By combining several techniques within a tensor network framework, we directly and accurately extract Λ̂(τ) for a small number of interacting fermionic modes coupled to infinite non-interacting Fermi baths. First, we use an orthogonal polynomial mapping and thermofield doubling to arrive at a purified chain representation of the baths whose length directly equates to a time over which the dynamics of the infinite baths is faithfully captured. Second, we employ the Choi-Jamiolkowski isomorphism so that Λ̂(τ) can be fully reconstructed from a single pure state calculation of the unitary dynamics of the system, bath and their replica auxiliary modes up to time τ. From Λ̂(τ), we also compute the time local propagator L̂(τ). By examining the convergence with τ of the instantaneous fixed points of these objects, we establish their respective memory times τmΛ and τmL. Beyond these times, the propagator L̂(τ) and dynamical map Λ̂(τ) accurately describe all the subsequent long-time relaxation dynamics up to stationarity. These timescales form a hierarchy τmL≤τmΛ≤τre, where τre is a characteristic relaxation time of the dynamics. Our numerical examples of interacting spinless Fermi chains and the single impurity Anderson model demonstrate regimes where τre ≫ τm, where our approach can offer a significant speedup in determining the stationary state compared to directly simulating the long-time limit. Our results also show that having access to Λ̂(τ) affords a number of insightful analyses of the open system thus far not commonly exploited.

DOI
10.1063/5.0228428

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The most general description of quantum evolution up to a time τ is a completely positive tracing preserving map known as a dynamical mapΛ̂(τ). Here, we consider Λ̂(τ) arising from suddenly coupling a system to one or more thermal baths with a strength that is neither weak nor strong. Given no clear separation of characteristic system/bath time scales, Λ̂(τ) is generically expected to be non-Markovian; however, we do assume the ensuing dynamics has a unique steady state, implying the baths possess a finite memory time τm. By combining several techniques within a tensor network framework, we directly and accurately extract Λ̂(τ) for a small number of interacting fermionic modes coupled to infinite non-interacting Fermi baths. First, we use an orthogonal polynomial mapping and thermofield doubling to arrive at a purified chain representation of the baths whose length directly equates to a time over which the dynamics of the infinite baths is faithfully captured. Second, we employ the Choi-Jamiolkowski isomorphism so that Λ̂(τ) can be fully reconstructed from a single pure state calculation of the unitary dynamics of the system, bath and their replica auxiliary modes up to time τ. From Λ̂(τ), we also compute the time local propagator L̂(τ). By examining the convergence with τ of the instantaneous fixed points of these objects, we establish their respective memory times τmΛ and τmL. Beyond these times, the propagator L̂(τ) and dynamical map Λ̂(τ) accurately describe all the subsequent long-time relaxation dynamics up to stationarity. These timescales form a hierarchy τmL≤τmΛ≤τre, where τre is a characteristic relaxation time of the dynamics. Our numerical examples of interacting spinless Fermi chains and the single impurity Anderson model demonstrate regimes where τre ≫ τm, where our approach can offer a significant speedup in determining the stationary state compared to directly simulating the long-time limit. Our results also show that having access to Λ̂(τ) affords a number of insightful analyses of the open system thus far not commonly exploited.
Obtaining dynamics of an interacting quantum many-body system connected to multiple baths initially at different, finite, temperatures and chemical potentials is a challenging problem. This is due to a combination of the prevalence of strong correlations in the system, the infinite nature of the baths and the long time to reach steady state. In this paper, we develop a general formalism that allows access to the full non-Markovian dynamics of such open quantum many-body systems up to the nonequilibrium steady state, provided its uniqueness. Specifically, we show how finite-time evolution in the presence of finite-sized baths, whose opportune size is determined by their original spectral density, can be recursively used to faithfully reconstruct the exact dynamics without requiring any small parameter. Such a reconstruction is possible even in parameter regimes which would otherwise be inaccessible by current state-of-the-art techniques. We specifically demonstrate this by obtaining the full numerically exact non-Markovian dynamics of interacting fermionic chains in two terminal setups with finite temperature and voltage biases, a problem which previously remained outstanding despite its relevance in a wide range of contexts, for example, quantum heat engines and refrigerators.
The dynamics of local observables in a quantum many-body system can be formally described in the language of open systems. The problem is that the bath representing the complement of the local subsystem generally does not allow the common simplifications often crucial for such a framework. Leveraging tensor network calculations and optimization tools from machine learning, we extract and characterize the dynamical maps for single- and two-site subsystems embedded in an infinite quantum Ising chain after a global quench. We consider three paradigmatic regimes: integrable critical, integrable non-critical, and chaotic. For each we find the optimal time-local representation of the subsystem dynamics at different times. We explore the properties of the learned time-dependent Liouvillians and whether they can be used to forecast the long-time dynamics of local observables beyond the times accessible through direct quantum many-body numerical simulation. Our procedure naturally suggests a novel measure of non-Markovianity based on the distance between the quasi-exact dynamical map and the closest CP-divisible form and reveals that criticality leads to the closest Markovian representation at large times.
The initial stages of the evolution of an open quantum system encode the key information of its underlying dynamical correlations, which in turn can predict the trajectory at later stages. We propose a general approach based on non-Markovian dynamical maps to extract this information from the initial trajectories and compress it into non-Markovian transfer tensors. Assuming time-translational invariance, the tensors can be used to accurately and efficiently propagate the state of the system to arbitrarily long time scales. The non-Markovian transfer tensor method (TTM) demonstrates the coherent-to-incoherent transition as a function of the strength of quantum dissipation and predicts the noncanonical equilibrium distribution due to the system-bath entanglement. TTM is equivalent to solving the Nakajima-Zwanzig equation and, therefore, can be used to reconstruct the dynamical operators (the system Hamiltonian and memory kernel) from quantum trajectories obtained in simulations or experiments. The concept underlying the approach can be generalized to physical observables with the goal of learning and manipulating the trajectories of an open quantum system.
We present a streamlined implementation of a computational framework for constructing and analyzing reduced dynamical maps for complex system--bath models at finite temperature. The methodology is based on three established ingredients of quantum dynamics: the Choi--Jamiołkowski isomorphism for the representation of quantum channels, thermofield (TFD) purification of thermal environments, and tensor-train (TT) propagation of the resulting enlarged pure state. The reduced map is obtained from a single unitary propagation in a thermofield-doubled Hilbert space and represented in matrix form through the Choi--Jamiołkowski isomorphism. The TFD evolution is implemented in the TT representation, enabling efficient propagation of high-dimensional purified thermal states. We illustrate the methodology for exciton transfer in the Fenna--Matthews--Olson complex with site-dependent structured spectral densities represented by discretized bosonic environments. The resulting maps are used to analyze decoherence, relaxation, and finite-memory effects, and to assess the crossover to an effectively time-local description. The proposed approach provides a route to compute reduced propagators and to post-process them into memory kernels, transfer tensors, and effective kinetic rate descriptions for complex molecular systems.
Understanding the dynamics of dissipative quantum systems, particularly beyond the weak coupling approximation, is central to various quantum applications. While numerically exact methods provide accurate solutions, they often lack the analytical insight provided by theoretical approaches. In this study, we employ the recently developed method dubbed the effective Hamiltonian theory to understand the dynamics of system-bath configurations without resorting to a perturbative description of the system-bath coupling energy. Through a combination of mapping steps and truncation, the effective Hamiltonian theory offers both analytical insights into signatures of strong couplings in open quantum systems and a straightforward path for numerical simulations. To validate the accuracy of the method, we apply it to two canonical models: a single spin immersed in a bosonic bath and two noninteracting spins in a common bath. In both cases, we study the transient regime and the steady state limit at nonzero temperature and spanning system-bath interactions from the weak to the strong regime. By comparing the results of the effective Hamiltonian theory with numerically exact simulations, we show that although the former overlooks non-Markovian features in the transient equilibration dynamics, it correctly captures non-perturbative bath-generated couplings between otherwise non-interacting spins, as observed in their synchronization dynamics and correlations. Altogether, the effective Hamiltonian theory offers a powerful approach for understanding strong coupling dynamics and thermodynamics, capturing the signatures of such interactions in both relaxation dynamics and in the steady state limit.
Heat exchanged between an open quantum system and its environment exhibits fluctuations that carry crucial signatures of the underlying dynamics. Within the well-established two-point measurement scheme, we identify a “heat operator,” whose moments with respect to the vacuum state of a thermofield-doubled Hilbert space correspond to the stochastic moments of the heat exchanged with a bath. This recasts heat statistics as a unitary time evolution problem, which we solve by combining chain-mapped reservoirs with tensor-network propagation. In a multibath setup, all total and bath-resolved heat moments then follow from a single pure state evolution. We employ this approach to compute transient and steady-state heat fluctuations in Ohmic spin-boson models in and out of equilibrium, accessing the challenging low-temperature and long memory time regimes of the environment. In the nonequilibrium case, we show a crossover in the Fano factor from super-Poissonian to nearly Poissonian statistics under strong coupling asymmetry, corresponding to thermal rectification behavior. The method applies to noninteracting (bosonic or fermionic) nonequilibrium environments with arbitrary spectral densities, offering a powerful, nonperturbative framework for understanding heat transfer in open quantum systems.