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Polaron-transformed nonequilibrium Green's function method for quantum energy transfer: a unified perspective

Junjie Liu, Hui Xu, Baowen Li, Chang-Qin Wu

Published Sep 19, 2016• 0 citations
OpenAlex

Abstract

We present a general theory to explore energy transfer in nonequilibrium spin-boson models within the framework of nonequilibrium Green's function (NEGF). In contrast to conventionally used NEGF methods based on a perturbation expansion in the system-bath coupling, we adopt the polaron transformation to the Hamiltonian and identify the tunneling term as a perturbation with the system-bath coupling being treated nonperturbatively, herein termed the polaron-transformed NEGF method. To evaluate terms in the Dyson series, we further utilize the Majorana-fermion representation. The proposed method not only allows us to deal with weak as well as strong coupling regime, but also enables an investigation on the role of bias. As an application of the method, we study the energy transfer between two Ohmic bosonic baths mediated by a spin. For a unbiased spin system, our energy current result smoothly bridges predictions of two benchmarks, namely, the quantum master equation and the nonequilibrium non-interacting blip approximation, thus our method is beyond existing theories. In case of a biased spin system, we reveal a bias-induced nonmomotonic behavior of the energy conductance in the intermediate coupling regime, due to the resonant character of the energy transfer. This finding may offer a nontrivial quantum control knob over energy transfer at the nanoscale.

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A spin-boson model in the presence of a telegraph noise (TN) source is employed to calculate the energy conductance between a tunnel junction and two bosonic baths. A polaron-transformed coupling term with the bosonic baths allows for treating quantum damping to arbitrary orders of strength. However, the polaron transformation yields a dressed tunneling frequency which is assumed small and treated perturbatively as is familiar in the noninteracting blip approximation in the context of the nonequilibrium spin-boson model. While the coupling with the bosonic baths leads to decoherence in an otherwise coherent tunneling process, the TN induces a different kind of fluctuation, that is, in the asymmetry of the underlying two-level system. It is the interplay of these two different relaxation effects, one triggered by the two quantum (bosonic) baths and the other through a classical bath (creating a TN), that is investigated here in detail. The TN that mimics the classical, fluctuating environment makes a nontrivial contribution to the self-energy that helps compute the imaginary part of the spin susceptibility which, in turn, determines the energy transfer across the junction. The range of validity of the TN is clarified at the outset and its efficacy in tuning the environmental influence is pointed out. The present paper complements an earlier similar study-albeit for fermionic baths-and provides additional input in terms of the TN to a previous investigation of energy transfer between a nanojunction and bosonic reservoirs without, however, the noisy environment.

Physical review. E•Apr 20, 2022•0 citations
We present a general theory to explore energy transfer in nonequilibrium spin-boson models within the framework of nonequilibrium Green's function (NEGF). In contrast to conventionally used NEGF methods based on a perturbation expansion in the system-bath coupling, we adopt the polaron transformation to the Hamiltonian and identify the tunneling term as a perturbation with the system-bath coupling being treated nonperturbatively, herein termed the polaron-transformed NEGF method. To evaluate terms in the Dyson series, we further utilize the Majorana-fermion representation. The proposed method not only allows us to deal with weak as well as strong coupling regime, but also enables an investigation on the role of bias. As an application of the method, we study the energy transfer between two Ohmic bosonic baths mediated by a spin. For a unbiased spin system, our energy current result smoothly bridges predictions of two benchmarks, namely, the quantum master equation and the nonequilibrium non-interacting blip approximation, thus our method is beyond existing theories. In case of a biased spin system, we reveal a bias-induced nonmomotonic behavior of the energy conductance in the intermediate coupling regime, due to the resonant character of the energy transfer. This finding may offer a nontrivial quantum control knob over energy transfer at the nanoscale.
To explore energy transfer in the nonequilibrium spin-boson model (NESB) from weak to strong system-bath coupling regimes, we propose a polaron-transformed nonequilibrium Green's function (NEGF) method. By combining the polaron transformation, we are able to treat the system-bath coupling nonperturbatively, thus in direct contrast to conventionally used NEGF methods which take the system-bath coupling as a perturbation. The Majorana-fermion representation is further utilized to evaluate terms in the Dyson series. This method not only allows us to deal with weak as well as strong coupling regimes but also enables an investigation on the role of bias in the energy transfer. As an application of the method, we study an Ohmic NESB. For an unbiased spin system, our energy current result smoothly bridges predictions of two benchmarks, namely, the quantum master equation and the nonequilibrium noninteracting blip approximation, a considerable improvement over existing theories. In case of a biased spin system, we found a bias-induced nonmonotonic behavior of the energy conductance in the intermediate coupling regime, resulting from the resonant character of the energy transfer. This finding may offer a nontrivial quantum control knob over energy transfer at the nanoscale.
We study the statistics of thermal energy transfer in the nonequilibrium (two-bath) spin-boson model. This quantum many-body impurity system serves as a canonical model for quantum energy transport. Our method makes use of the Majorana fermion representation for the spin operators, in combination with the Keldysh nonequilibrium Green's function approach. We derive an analytical expression for the cumulant generating function of the model in the steady state limit, and show that it satisfies the Gallavotti–Cohen fluctuation symmetry. We obtain analytical expressions for the heat current and its noise, valid beyond the sequential and the co-tunneling regimes. Our results satisfy the quantum mechanical bound for heat current in interacting nanojunctions. Results are compared with other approximate theories, as well as with a non-interacting model, a fully harmonic thermal junction.
To study the full counting statistics of quantum heat transfer in a driven nonequilibrium spin-boson model, we develop a generalized nonequilibrium polaron-transformed Redfield equation with an auxiliary counting field. This enables us to study the impact of qubit-bath coupling ranging from weak to strong regimes. Without external modulations, we observe maximal values of both steady-state heat flux and noise power in moderate coupling regimes, below which we find that these two transport quantities are enhanced by the finite-qubit-energy bias. With external modulations, the geometric-phase-induced heat flux shows a monotonic decrease upon increasing the qubit-bath coupling at zero qubit energy bias (without bias). While under the finite-qubit-energy bias (with bias), the geometric-phase-induced heat flux exhibits an interesting reversal behavior in the strong coupling regime. Our results unify the seemingly contradictory results in weak and strong qubit-bath coupling regimes and provide detailed dissections for the quantum fluctuation of nonequilibrium heat transfer.
We investigate the effects of initial states on the dynamics of a quantum spin-boson model using an efficient variational polaron master equation approach. The transformation of a factorized system-environment initial state into the variational polaron frame introduces inhomogeneous terms in the master equation, essential for accurately describing non-Markovian dynamics beyond the weak coupling regime. To efficiently account for these effects, we formulate the dynamics in an extended auxiliary Liouville space, converting the resulting integro-differential equations into coupled ordinary differential equations. We further introduce a simplified variational polaron technique for computing the time evolution of expectation values of general observables, including those that do not commute with the polaron transformation, overcoming a major limitation of previous approaches and enabling the unified treatment of coherence and population dynamics. The effects of transformed initial states generated from arbitrary factorized initial states are systematically characterized through expectation values and trace-distance analysis, providing insight into the associated bath-relaxation dynamics over a broad range of tunneling amplitudes, temperatures, and coupling strengths. Comparison with the weak-coupling master equation reveals a delay phenomenon associated with multi-bath-quanta processes, pronounced at intermediate coupling strengths and tunneling amplitudes. We further show that coherent superposition initial states induce stronger nonequilibrium effects than localized states, with inhomogeneous terms playing a crucial role in the short-time dynamics. The proposed formalism applies to both undriven and resonantly driven spin-boson models, providing a computationally efficient framework for open quantum-system dynamics with arbitrary factorized initial states and general physical observables.
Unraveling the microscopic mechanism of quantum energy transfer across two-level systems provides crucial insights to the optimal design and potential applications of low-dimensional nanodevices. Here, we study the non-equilibrium spin-boson model as a minimal prototype and develop a fluctuation-decoupled quantum master equation approach that is valid ranging from the weak to the strong system-bath coupling regime. The exact expression of energy flux is analytically established, which dissects the energy transfer as multiple boson processes with even and odd parity. Our analysis provides a unified interpretation of several observations, including coherence-enhanced heat flux and negative differential thermal conductance. The results will have broad implications for the fine control of energy transfer in nano-structural devices.
A spin-boson model in the presence of a telegraph noise (TN) source is employed to calculate the energy conductance between a tunnel junction and two bosonic baths. A polaron-transformed coupling term with the bosonic baths allows for treating quantum damping to arbitrary orders of strength. However, the polaron transformation yields a dressed tunneling frequency which is assumed small and treated perturbatively as is familiar in the noninteracting blip approximation in the context of the nonequilibrium spin-boson model. While the coupling with the bosonic baths leads to decoherence in an otherwise coherent tunneling process, the TN induces a different kind of fluctuation, that is, in the asymmetry of the underlying two-level system. It is the interplay of these two different relaxation effects, one triggered by the two quantum (bosonic) baths and the other through a classical bath (creating a TN), that is investigated here in detail. The TN that mimics the classical, fluctuating environment makes a nontrivial contribution to the self-energy that helps compute the imaginary part of the spin susceptibility which, in turn, determines the energy transfer across the junction. The range of validity of the TN is clarified at the outset and its efficacy in tuning the environmental influence is pointed out. The present paper complements an earlier similar study-albeit for fermionic baths-and provides additional input in terms of the TN to a previous investigation of energy transfer between a nanojunction and bosonic reservoirs without, however, the noisy environment.