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arXiv:2103.04373 · Physical review. B./Physical review. B

From nonequilibrium Green's functions to quantum master equations for the density matrix and out-of-time-order correlators: Steady-state and adiabatic dynamics

Bibek Bhandari, Rosario Fazio, Fabio Taddei, Liliana Arrachea

Published Jul 20, 2021• 20 citations
arXivHTMLPDF

Abstract

We consider a finite quantum system under slow driving and weakly coupled to thermal reservoirs at different temperatures. We present a systematic derivation of the quantum master equation for the density matrix and the out-of-time-order correlators. We start from the microscopic Hamiltonian and we formulate the equations ruling the dynamics of these quantities by recourse to the Schwinger-Keldysh nonequilibrium Green's function formalism, performing a perturbative expansion in the coupling between the system and the reservoirs. We focus on the adiabatic dynamics, which corresponds to considering the linear response in the ratio between the relaxation time due to the system-reservoir coupling and the time scale associated to the driving. We calculate the particle and energy fluxes. We illustrate the formalism in the case of a qutrit coupled to bosonic reservoirs and of a pair of interacting quantum dots attached to fermionic reservoirs, also discussing the relevance of coherent effects.

DOI
10.1103/physrevb.104.035425

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We consider a finite quantum system under slow driving and weakly coupled to thermal reservoirs at different temperatures. We present a systematic derivation of the quantum master equation for the density matrix and the out-of-time-order correlators. We start from the microscopic Hamiltonian and we formulate the equations ruling the dynamics of these quantities by recourse to the Schwinger-Keldysh nonequilibrium Green's function formalism, performing a perturbative expansion in the coupling between the system and the reservoirs. We focus on the adiabatic dynamics, which corresponds to considering the linear response in the ratio between the relaxation time due to the system-reservoir coupling and the time scale associated to the driving. We calculate the particle and energy fluxes. We illustrate the formalism in the case of a qutrit coupled to bosonic reservoirs and of a pair of interacting quantum dots attached to fermionic reservoirs, also discussing the relevance of coherent effects.
We aim to bridge the gap between quantum coherence, quantum correlations, and nonequilibrium quantum transport in a quantum double-dot (QDD) system interacting with fermionic reservoirs. The system-reservoir coupling is modeled using a Fano-Anderson-type Hamiltonian. The density operator elements of the QDD system are expressed in terms of expectation values involving various combinations of the fermionic creation and annihilation operators associated with the system. By utilizing the quantum Langevin equation and the Heisenberg equation of motion, we derive the precise temporal behavior of these operator averages in terms of nonequilibrium Green's functions and subsequently obtain the time evolution of the density operator elements. Our approach is valid in both the strong coupling and non-Markovian regimes. Additionally, we examine the time evolution of quantum coherence in the QDD system, quantifying it using standard measures such as the l1-norm and the relative entropy of coherence. As observed, coherence reaches a non-zero steady-state value, highlighting its significant potential for applications in quantum information processing and quantum technologies. Furthermore, we establish a connection between quantum coherence and transport current in a QDD system serially coupled to fermionic reservoirs. We then investigate the effects of coupling strength and reservoir memory by tuning the finite spectral width of the reservoir, examining their impact on both transient and steady-state properties, such as quantum coherence and particle current, which could play a crucial role in ultrafast nanodevice applications.
Schwinger Keldysh field theory is a widely used paradigm to study nonequilibrium dynamics of quantum many-body systems starting from a thermal state. We extend this formalism to describe nonequilibrium dynamics of quantum systems starting from arbitrary initial many-body density matrices. We show how this can be done for both bosons and fermions, and for both closed and open quantum systems, using additional sources coupled to bilinears of the fields at the initial time, calculating Green's functions in a theory with these sources, and then taking appropriate set of derivatives of these Green's functions with respect to initial sources to obtain physical observables. The set of derivatives depends on the initial density matrix. The physical correlators in a dynamics with arbitrary initial conditions do not satisfy Wick's theorem, even for noninteracting systems. However, our formalism constructs intermediate ``$n\ensuremath{-}\mathrm{particle}$ Green's functions'' that obey Wick's theorem and provide a prescription to obtain physical correlation functions from them. This allows us to obtain analytic answers for all physical many-body correlation functions of a noninteracting system even when it is initialized to an arbitrary density matrix. We use these exact expressions to obtain an estimate of the violation of Wick's theorem and relate it to presence of connected multiparticle initial correlations in the system. We illustrate this new formalism by calculating density and current profiles in many-body fermionic and bosonic open quantum systems initialized to nontrivial density matrices. We have also shown how this formalism can be extended to interacting many-body systems.
The time-convolutionless quantum master equation is an exact description of the nonequilibrium dynamics of open quantum systems, with the advantage of being local in time. We derive a perturbative expansion to arbitrary order in the system-reservoir coupling for its generator, which contains significantly fewer terms than the ordered-cumulant expansion. We show that the derived expansion also admits a simple recursive formulation. The derived series is then used to describe the nonequilibrium dynamics of a quantum dot, including coherences. We find a relation between the generator and a generalization of the TTT-matrix. Even though the TTT-matrix rate equations are plagued by divergences, we show that these cancel order by order in the generator of the time-convolutionless master equation. This generalizes previous work on the time-convolutionless Pauli master equation, which does not include coherences, and lays the ground for possible numerical evaluations and analytical resummations.
We present an approach based on a density matrix expansion to study thermodynamic properties of a quantum system strongly coupled to two or more baths. For slow external driving of the system, we identify the adiabatic and nonadiabatic contributions to thermodynamic quantities, and we show how the first and second laws of thermodynamics are manifested in the strong coupling regime. Particularly, we show that the entropy production is positive up to second order in the driving speed. The formulation can be applied both for bosonic and fermionic systems, and recovers previous results for the equilibrium case [Phys. Rev. B 98, 134306 (2018)]. The approach is then demonstrated for the driven resonant level model as well as the driven Anderson impurity model, where the hierarchical quantum master equation method is used to accurately simulate the nonequilibrium quantum dynamics.
A statistical mechanical formulation where nonequilibrium averages of selected quantum observables are given exactly as averages over local density operators is used to describe the dynamics and thermodynamics of a small quantum system coupled to reservoirs. The local density operators are functionals of constraint variables that play the role of thermodynamic forces that satisfy a set of equations of motion. A focus of the work is on the evolution of the average internal energy of the quantum subsystem that may be subject to external autonomous driving that does work on the system, and on entropy production in the system. The nonequilibrium statistical thermodynamics the quantum subsystem coupled to reservoirs, as well as that for the isolated subsystem and reservoirs, are discussed. When the subsystem is coupled to large quantum reservoirs, the effects of the quantum subsystem on the reservoirs can be captured through boundary conditions on the reservoir equations, and these boundary conditions are derived. The formulation is illustrated by considering the heat transfer through a system comprising a quantum system coupled to two heat reservoirs with different temperatures.
By solving the exact master equation of open quantum systems, we formulate the quantum thermodynamics from weak to strong couplings. The open quantum systems exchange matters, energies, and information with their reservoirs through quantum particle tunnelings that are described by the generalized Fano-Anderson Hamiltonians. We find that the exact solution of the reduced density matrix of these systems approaches a Gibbs-type state in the steady-state limit for the systems in arbitrary initial states as well as for both the weak and strong system-reservoir coupling strengths. When the couplings become strong, thermodynamic quantities of the system must be renormalized. The renormalization effects are obtained nonperturbatively after exactly tracing over all reservoir states through the coherent state path integrals. The renormalized system Hamiltonian is characterized by the renormalized system energy levels and interactions, corresponding to the quantum work done by the system. The renormalized temperature is introduced to characterize the entropy production counting the heat transfer between the system and the reservoir. We further find that only with the renormalized system Hamiltonian and other renormalized thermodynamic quantities can the exact steady state of the system be expressed as the standard Gibbs state. Consequently, the corresponding exact steady-state particle occupations in the renormalized system energy levels obey the Bose-Einstein and the Fermi-Dirac distributions for bosonic and fermionic systems, respectively. In the very weak system-reservoir coupling limit, the renormalized system Hamiltonian and the renormalized temperature are reduced to the original bare Hamiltonian of the system and the initial temperature of the reservoir. Thus, the conventional statistical mechanics and thermodynamics are thereby rigorously deduced from quantum dynamical evolution. In the last, this nonperturbative renormalization method is also extended to general interacting open quantum systems.