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arXiv:2406.00266 · The Journal of Chemical Physics

General framework for quantifying dissipation pathways in open quantum systems. I. Theoretical formulation

Chang Woo Kim, Ignacio Franco

Published Jun 4, 2024• 8 citations
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Abstract

We present a general and practical theoretical framework to investigate how energy is dissipated in open quantum system dynamics. This is performed by quantifying the contributions of individual bath components to the overall dissipation of the system. The framework is based on the Nakajima-Zwanzig projection operator technique, which allows us to express the rate of energy dissipation into a specific bath degree of freedom by using traces of operator products. The approach captures system-bath interactions to all orders, but is based on second-order perturbation theory on the off-diagonal subsystem's couplings and a Markovian description of the bath. The usefulness of our theory is demonstrated by applying it to various models of open quantum systems involving harmonic oscillators or spin baths and connecting the outcomes to existing results such as our previously reported formula derived for locally coupled harmonic baths [Kim and Franco, J. Chem. Phys. 154, 084109 (2021)]. We also prove that the dissipation calculated by our theory rigorously satisfies thermodynamic principles such as energy conservation and detailed balance. Overall, the strategy can be used to develop the theory and simulation of dissipation pathways to interpret and engineer the dynamics of open quantum systems.

DOI
10.1063/5.0202860

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•Sep 24, 2021•1 citation
We present a general and practical theoretical framework to investigate how energy is dissipated in open quantum system dynamics. This is performed by quantifying the contributions of individual bath components to the overall dissipation of the system. The framework is based on the Nakajima-Zwanzig projection operator technique, which allows us to express the rate of energy dissipation into a specific bath degree of freedom by using traces of operator products. The approach captures system-bath interactions to all orders, but is based on second-order perturbation theory on the off-diagonal subsystem's couplings and a Markovian description of the bath. The usefulness of our theory is demonstrated by applying it to various models of open quantum systems involving harmonic oscillators or spin baths and connecting the outcomes to existing results such as our previously reported formula derived for locally coupled harmonic baths [Kim and Franco, J. Chem. Phys. 154, 084109 (2021)]. We also prove that the dissipation calculated by our theory rigorously satisfies thermodynamic principles such as energy conservation and detailed balance. Overall, the strategy can be used to develop the theory and simulation of dissipation pathways to interpret and engineer the dynamics of open quantum systems.
In the previous paper [C. W. Kim and I. Franco, J. Chem. Phys. 160, 214111-1-214111-13 (2024)], we developed a theory called MQME-D, which allows us to decompose the overall energy dissipation process in open quantum system dynamics into contributions by individual components of the bath when the subsystem dynamics is governed by a Markovian quantum master equation (MQME). Here, we contrast the predictions of MQME-D against the numerically exact results obtained by combining hierarchical equations of motion (HEOM) with a recently reported protocol for monitoring the statistics of the bath. Overall, MQME-D accurately captures the contributions of specific bath components to the overall dissipation while greatly reducing the computational cost compared to exact computations using HEOM. The computations show that MQME-D exhibits errors originating from its inherent Markov approximation. We demonstrate that its accuracy can be significantly increased by incorporating non-Markovianity by exploiting time scale separations (TSS) in different components of the bath. Our work demonstrates that MQME-D combined with TSS can be reliably used to understand how energy is dissipated in realistic open quantum system dynamics.
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.
We introduce a systematic framework to derive the effective Hamiltonian governing the coherent dynamics of non-Markovian open quantum systems. By applying the minimal dissipation principle, we uniquely isolate the coherent contribution to the time-local generator of the reduced dynamics. We derive a general expression for the effective Hamiltonian and develop a recursive perturbative expansion that expresses it in terms of system-bath interaction terms and bath correlation functions. This expansion provides a systematic tool for analyzing energy renormalization effects across different coupling regimes. Applying our framework to paradigmatic spin systems, we reveal how environmental correlations influence energy shifts and eigenbasis rotations, offering insights into strong-coupling effects and non-Markovian quantum thermodynamics.
The non-Markovian master equation for open quantum systems is obtained by generalization of the ordinary Zwanzig-Nakajima (ZN) projection technique. To this end, a coupled chain of equations for the reduced density matrices of the bath ϱB(t)\varrho_{B}(t)ϱB​(t) and the system ϱS(t)\varrho_{S}(t)ϱS​(t) are written down. A formal solution of the equation for ϱB(t)\varrho_{B}(t)ϱB​(t), having been inserted in the equation for the reduced density matrix of the system, in the 2-nd approximation in interaction yields a very specific extra term in the generalized master equation. This term, being nonlinear in ϱS(t)\varrho_{S}(t)ϱS​(t), is related to the intrinsic bath dynamics and vanishes in the Markovian limit. To verify the consistence and robustness of our approach, we applied the generalized ZN projection scheme to a simple dephasing model. It is shown that consideration of the lowest order in interaction is insufficient to describe time evolution of the system coherence adequately. We explain this fact by analyzing the exact and approximate forms of ϱB(t)\varrho_{B}(t)ϱB​(t) and give some hints how to take the dynamic correlations (which originate from the spin-bath coupling) into account.
We develop a general theory describing the thermodynamical behavior of open quantum systems coupled to thermal baths beyond perturbation theory. Our approach is based on the exact time-local quantum master equation for the reduced open-system states, and on a principle of minimal dissipation. This principle leads to a unique prescription for the decomposition of the master equation into a Hamiltonian part representing coherent time evolution and a dissipator part describing dissipation and decoherence. Employing this decomposition we demonstrate how to define work, heat, and entropy production, formulate the first and second laws of thermodynamics, and establish the connection between violations of the second law and quantum non-Markovianity.
We develop a general theory describing the thermodynamical behavior of open quantum systems coupled to thermal baths beyond perturbation theory. Our approach is based on the exact time-local quantum master equation for the reduced open system states, and on a principle of minimal dissipation. This principle leads to a unique prescription for the decomposition of the master equation into a Hamiltonian part representing coherent time evolution and a dissipator part describing dissipation and decoherence. Employing this decomposition we demonstrate how to define work, heat and entropy production, formulate the first and second law of thermodynamics, and establish the connection between violations of the second law and quantum non-Markovianity.