Abstract We give a nonequilibrium Green’s function (NEGF) perspective on thermodynamics formulations for open quantum systems that are strongly coupled to baths. A scattering approach implying thermodynamic consideration of a supersystem (system plus baths) that is weakly coupled to external superbaths is compared with the consideration of thermodynamics of a system that is strongly coupled to its baths. We analyze both approaches from the NEGF perspective and argue that the latter yields a possibility of thermodynamic formulation consistent with a dynamical (quantum transport) description.
Abstract We give a nonequilibrium Green’s function (NEGF) perspective on thermodynamics formulations for open quantum systems that are strongly coupled to baths. A scattering approach implying thermodynamic consideration of a supersystem (system plus baths) that is weakly coupled to external superbaths is compared with the consideration of thermodynamics of a system that is strongly coupled to its baths. We analyze both approaches from the NEGF perspective and argue that the latter yields a possibility of thermodynamic formulation consistent with a dynamical (quantum transport) description.
Considering von Neumann expression for reduced density matrix as thermodynamic entropy of a system strongly coupled to baths, we use nonequilibrium Green's function (NEGF) techniques to derive bath and energy resolved expressions for entropy, entropy production, and information flows. The consideration is consistent with dynamic (quantum transport) description and expressions reduce to expected forms in limiting cases of weak coupling or steady state. Formulation of the flows in terms of only system degrees freedom is convenient for simulation of thermodynamic characteristics of open nonequilibrium quantum systems. We utilize standard NEGF for derivations in noninteracting systems, Hubbard NEGF is used for interacting systems. Theoretical derivations are illustrated with numerical simulations within generic junction models.
Abstract We review one of the most versatile theoretical approaches to the study of time-dependent correlated quantum transport in nano-systems: the non-equilibrium Green’s function (NEGF) formalism. Within this formalism, one can treat, on the same footing, inter-particle interactions, external drives and/or perturbations, and coupling to baths with a (piece-wise) continuum set of degrees of freedom. After a historical overview on the theory of transport in quantum systems, we present a modern introduction of the NEGF approach to quantum transport. We discuss the inclusion of inter-particle interactions using diagrammatic techniques, and the use of the so-called embedding and inbedding techniques which take the bath couplings into account non-perturbatively. In various limits, such as the non-interacting limit and the steady-state limit, we then show how the NEGF formalism elegantly reduces to well-known formulae in quantum transport as special cases. We then discuss non-equilibrium transport in general, for both particle and energy currents. Under the presence of a time-dependent drive—encompassing pump–probe scenarios as well as driven quantum systems—we discuss the transient as well as asymptotic behavior, and also how to use NEGF to infer information on the out-of-equilibrium system. As illustrative examples, we consider model systems general enough to pave the way to realistic systems. These examples encompass one- and two-dimensional electronic systems, systems with electron–phonon couplings, topological superconductors, and optically responsive molecular junctions where electron–photon couplings are relevant.
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.
Manipulations with open quantum systems (such as qubits) are fundamental for any quantum technology. They are the focus of studies involving optimal control theory. Usually, control is achieved through the use of time-dependent external fields when driven system evolution is simulated employing the Davies construction (second-order Markov quantum master equation formulation). As a weak (second order) coupling scheme, the Davies construction is limited in its ability to account for bath-induced coherences. To overcome the limitation, we utilize the nonequilibrium Green’s function method and demonstrate that accounting for the coherences makes a qualitative impact on quantum control studies. We find that accounting for the coherences is especially important when dealing with system evolution involving mixed states.
We derive an analytical expression for the steady-state quantum statistics of periodically driven quantum systems coupled to a bath using the nonequilibrium Green's function (NEGF) formalism. By embedding Floquet theory into NEGF, we obtain closed expressions for the retarded, advanced, and lesser Green's functions in the Floquet representation, yielding the Floquet Fermi distribution in which the steady-state occupation is expressed as a weighted sum of Fermi functions shifted by integer multiples of the driving frequency. The weights are determined solely by the Fourier components of the micromotion operator, providing a transparent interpretation of Floquet sideband occupations. Our analysis extends beyond the diagonal commuting Hamiltonians treated in earlier work, and further shows that the robust Floquet distribution remains valid for a broad class of weakly coupled bath spectral functions beyond the ideal featureless-bath approximation. Finally, we establish a Floquet version of the Landauer formula for the DC part of the current, in which the equilibrium Fermi functions are replaced by their Floquet-modified counterparts. Together, these results provide a coherent description of Floquet quantum statistics and transport in periodically driven open quantum systems.
A definition of nonequilibrium free energy Fs is proposed for dynamical Gaussian quantum open systems strongly coupled to a heat bath and the formal relation with the generating functional, the coarse-grained effective action and the influence action is indicated. For Gaussian open quantum systems exemplified by the quantum Brownian motion model studied here, a time-varying effective temperature can be introduced in a natural way, and, with it, the nonequilibrium free energy Fs, von Neumann entropy SvN and internal energy Us of the reduced system (S) can be defined accordingly. In contrast to the nonequilibrium free energy found in the literature which references the bath temperature, the nonequilibrium thermodynamic functions we find here obey the familiar relation ${\mathcal{F}}_{\mathrm{s}}(t)={\mathcal{U}}_{\mathrm{s}}(t)\ensuremath{-}{T}_{\mathrm{EFF}}(t){\mathcal{S}}_{vN}(t)$ at any and all moments of time in the system's fully nonequilibrium evolution history. After the system equilibrates they coincide, in the weak coupling limit, with their counterparts in conventional equilibrium thermodynamics. Since the effective temperature captures both the state of the system and its interaction with the bath, upon the system's equilibration, it approaches a value slightly higher than the initial bath temperature. Notably, it remains nonzero for a zero-temperature bath, signaling the existence of system-bath entanglement. Reasonably, at high bath temperatures and under ultraweak couplings, it becomes indistinguishable from the bath temperature. The nonequilibrium thermodynamic functions and relations discovered here for dynamical Gaussian quantum systems should open up useful pathways toward establishing meaningful theories of nonequilibrium quantum thermodynamics.