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arXiv:1812.01064 · The Journal of Chemical Physics

Heat transfer statistics in mixed quantum-classical systems

Junjie Liu, Chang‐Yu Hsieh, Dvira Segal, Gabriel Hanna

Published Dec 11, 2018• 15 citations
arXivHTMLPDF

Abstract

The modelling of quantum heat transfer processes at the nanoscale is crucial for the development of energy harvesting and molecular electronic devices. Herein, we adopt a mixed quantum-classical description of a device, in which the open subsystem of interest is treated quantum mechanically and the surrounding heat baths are treated in a classical-like fashion. By introducing such a mixed quantum-classical description of the composite system, one is able to study the heat transfer between the subsystem and bath from a closed system point of view, thereby avoiding simplifying assumptions related to the bath time scale and subsystem-bath coupling strength. In particular, we adopt the full counting statistics approach to derive a general expression for the moment generating function of heat in systems whose dynamics are described by the quantum-classical Liouville equation (QCLE). From this expression, one can deduce expressions for the dynamics of the average heat and heat current, which may be evaluated using numerical simulations. Due to the approximate nature of the QCLE, we also find that the steady state fluctuation symmetry holds up to order ℏ for systems whose subsystem-bath couplings and baths go beyond bilinear and harmonic, respectively. To demonstrate the approach, we consider the nonequilibrium spin boson model and simulate its time-dependent average heat and heat current under various conditions.

DOI
10.1063/1.5066025

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The modelling of quantum heat transfer processes at the nanoscale is crucial for the development of energy harvesting and molecular electronic devices. Herein, we adopt a mixed quantum-classical description of a device, in which the open subsystem of interest is treated quantum mechanically and the surrounding heat baths are treated in a classical-like fashion. By introducing such a mixed quantum-classical description of the composite system, one is able to study the heat transfer between the subsystem and bath from a closed system point of view, thereby avoiding simplifying assumptions related to the bath time scale and subsystem-bath coupling strength. In particular, we adopt the full counting statistics approach to derive a general expression for the moment generating function of heat in systems whose dynamics are described by the quantum-classical Liouville equation (QCLE). From this expression, one can deduce expressions for the dynamics of the average heat and heat current, which may be evaluated using numerical simulations. Due to the approximate nature of the QCLE, we also find that the steady state fluctuation symmetry holds up to order ℏ for systems whose subsystem-bath couplings and baths go beyond bilinear and harmonic, respectively. To demonstrate the approach, we consider the nonequilibrium spin boson model and simulate its time-dependent average heat and heat current under various conditions.
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.
In the framework of the quantum-classical Liouville equation (QCLE), the quantum kinetic expansion (QKE) of the spin-boson model is extended to an arbitrary combination of the bath potential and the system-bath interaction. The mixed quantum-classical estimation of the QKE rate kernels and modification functions are transformed into averages of deterministic classical trajectories over the Wigner initial distribution. For the standard spin-boson model, the QCLE-QKE method produces exactly the same result as that from full quantum dynamics and the numerical applicability of the approximate action-angle initial distribution is verified. For an anharmonic bath with the quartic potential, the QCLE-QKE calculation under the action-angle initial distribution illustrates the influence of this specific anharmonicity. With the increase of the quartic parameter, the fourth order QKE corrections are suppressed and the short-time population transfer is accelerated together with an enhanced quantum oscillation.
Recently, a "unified" quantum master equation was derived and shown to be of the Gorini-Kossakowski-Lindblad-Sudarshan form. This equation describes the dynamics of open quantum systems in a manner that forgoes the full secular approximation and retains the impact of coherences between eigenstates close in energy. We implement full counting statistics with the unified quantum master equation to investigate the statistics of energy currents through open quantum systems with nearly degenerate levels. We show that, in general, this equation gives rise to dynamics that satisfy fluctuation symmetry, a sufficient condition for the Second Law of Thermodynamics at the level of average fluxes. For systems with nearly degenerate energy levels, such that coherences build up, the unified equation is simultaneously thermodynamically consistent and more accurate than the fully secular master equation. We exemplify our results for a "V" system facilitating energy transport between two thermal baths at different temperatures. We compare the statistics of steady-state heat currents through this system as predicted by the unified equation to those given by the Redfield equation, which is less approximate but, in general, not thermodynamically consistent. We also compare results to the secular equation, where coherences are entirely abandoned. We find that maintaining coherences between nearly degenerate levels is essential to properly capture the current and its cumulants. On the other hand, the relative fluctuations of the heat current, which embody the thermodynamic uncertainty relation, display inconsequential dependence on quantum coherences.
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.
Solving quantum dynamics is an exponentially difficult problem. Thus, an exact numerical solution is inaccessible for any condensed matter system.\nA promising approach is to divide the system into a quantum subsystem containing degrees of freedom which are of greater interest or those which have more profound quantum character (e.g., have smaller mass) and a classical bath containing the rest of the system.\nImposing such a partition and treating the bath classically results in quantum-classical dynamics. The quantum-classical Liouville equation is a general equation in the Hilbert space of quantum degrees of freedom while it resides in the phase space of the classical degrees of freedom.\nAny numerical solution to this equation requires representation of the quantum subsystem in some basis. Solutions to this equation have been already proposed in the subsystem, adiabatic and force bases, each with its own cons and pros.\n\nIn this work, the quantum-classical equations of motion are cast in the subsystem basis and subsequently mapped to a number of fictitious harmonic oscillators.\nThe result is quantum-classical dynamics in the mapping basis which treats both quantum and classical degrees of freedom on the same footing, i.e., in phase space. Neglecting a portion of the back reaction of the quantum-subsystem to classical bath results in an expression for the time evolution of an operator (density matrix) equal to its Poisson bracket with the Hamiltonian.\nThis equation can be solved in terms of characteristics to provide a computationally tractable method for calculating quantum-classical dynamical properties. The expressions for expectation values and correlation functions in this formalism are derived.\nCalculations on spin-boson system, barrier crossing models---the so called Tully models---and the Fenna-Mathews-Olson pigments show very good agreement between the results of this method and numerical solutions to the Schrödinger equation.
We present a numerically exact method to compute the full counting statistics of heat transfer in non-Markovian open quantum systems, which is based on the time-evolving matrix product operator algorithm.This approach is applied to the paradigmatic spin-boson model in order to calculate the mean and fluctuations of the heat transferred to the environment during thermal equilibration.We show that system-reservoir correlations make a significant contribution to the heat statistics at low temperature and present a variational theory that quantitatively explains our numerical results.We also demonstrate a fluctuation-dissipation relation connecting the mean and variance of the heat distribution at high temperature.Our results reveal that system-bath interactions make a significant contribution to heat transfer even when the dynamics of the open system is effectively Markovian.The method presented here provides a flexible and general tool to predict the fluctuations of heat transfer in open quantum systems in nonperturbative regimes.