The calculation of work distributions in a quantum many-body system is of significant importance and also of formidable difficulty in the field of nonequilibrium quantum statistical mechanics. To solve this problem, inspired by Schwinger-Keldysh formalism, we propose the contour-integral formulation of the work statistics. Based on this contour integral, we show how to do the perturbation expansion of the characteristic function of work (CFW) and obtain the approximate expression of the CFW to the second order of the work parameter for an arbitrary system under a perturbative protocol. We also demonstrate the validity of fluctuation theorems by utilizing the Kubo-Martin-Schwinger condition. Finally, we use noninteracting identical particles in a forced harmonic potential as an example to demonstrate the powerfulness of our approach.
Fluctuation theorem is derived for a quantum current system around a nonequilibrium steady state. It is demonstrated that the fluctuation theorem can be a part of the generalized Green-Kubo formula or a nonlinear response theory of an external field or a change of the chemical potential difference.
We establish the foundations of a nonequilibrium theory of quantum thermodynamics for noninteracting open quantum systems strongly coupled to their reservoirs within the framework of the nonequilibrium Green functions (NEGF). The energy of the system and its coupling to the reservoirs are controlled by a slow external time-dependent force treated to first order beyond the quasistatic limit. We derive the four basic laws of thermodynamics and characterize reversible transformations. Stochastic thermodynamics is recovered in the weak coupling limit.
We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are derived. A self-consistent mean-field theory is proposed. Computational procedures are discussed. The method is applied to a number of systems including one-dimensional chains, a benzene ring junction, and carbon nanotubes. Mean-field calculations of the Fermi-Pasta-Ulam model are compared with classical molecular dynamics simulations. We find that nonlinearity su…
Nonequilibrium Green's functions provide a powerful tool for computing the dynamical response and particle exchange statistics of coupled quantum systems. We formulate the theory in terms of the density matrix in Liouville space and introduce superoperator algebra that greatly simplifies the derivation and the physical interpretation of all quantities. Expressions for various observables are derived directly in real time in terms of superoperator nonequilibrium Green's functions (SNGF), rather than the artificial time-loop required in Schwinger's Hilbert-space formulation. Applications for com…
We give nonequilibrium Green's function (NEGF) perspective on thermodynamics formulations for open quantum systems strongly coupled to baths. Scattering approach implying thermodynamic consideration of a super-system (system plus baths) weakly coupled to external super-baths is compared with consideration of thermodynamics of a system 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 dynamical (quantum transport) description.
Near equilibrium, Green-Kubo relations provide microscopic expressions for macroscopic transport coefficients in terms of equilibrium correlation functions. At their core, they are based on the intimate relationship between response and fluctuations as embodied by the equilibrium fluctuation-dissipation theorem, a connection generically broken far from equilibrium. In this work, we identify a class of perturbations whose response around far-from-equilibrium steady states is linked to steady-state correlation functions via an equilibrium-like fluctuation-response equality. We then utilize this …
We report the investigation of full-counting statistics (FCS) of transferred charge and spin in the transient regime where the connection between central scattering region (quantum dot) and leads are turned on at $t=0$. A general theoretical formulation for the generating function (GF) is presented using a nonequilibrium Green's function approach for the quantum dot system. In particular, we give a detailed derivation on how to use the method of path integral together with nonequilibrium Green's function technique to obtain the GF of FCS in electron transport systems based on the two-time quan…
We study the role of excited phonon populations in the relaxation rates of nonequilibrium electrons using a nonequilibrium Green's function formalism. The transient modifications in the phononic properties are accounted for by self-consistently solving the Dyson equation for the electron and phonon Green's functions. The pump induced changes manifest in both the electronic and phononic spectral functions. We find that the excited phonon populations suppress the decay rates of nonequilibrium electrons due to enhanced phonon absorption. The increased phonon occupation also sets the nonequilibriu…
We derive the integral fluctuation theorem around a nonequilibrium stationary state for frictionless and soft core granular particles under an external vibration achieved by a balance between an external vibration and inelastic collisions. We also discuss the connection between the integral fluctuation theorem and the generalized Green-Kubo formula.
The generalization of the Zubarev nonequilibrium statistical operator method for the case of Renyi statistics is proposed when the relevant statistical operator (or distribution function) is obtained based on the principle of maximum for the Renyi entropy. The nonequilibrium statistical operator and corresponding generalized transport equations for the reduced-description parameters are obtained. A consistent description of kinetic and hydrodynamic processes in the system of interacting particles is considered as an example.
The Zubarev nonequilibrium statistical operator (NSO) method in Renyi statistics is discussed. The solution of $q$-parametrized Liouville equation within the NSO method is obtained. A statistical approach for a consistent description of reaction-diffusion processes in "gas-adsorbate-metal" system is proposed using the NSO method in Renyi statistics.
An overview is given of recent advances in nonequilibrium statistical mechanics about the statistics of random paths and current fluctuations. Although statistics is carried out in space for equilibrium statistical mechanics, statistics is considered in time or spacetime for nonequilibrium systems. In this approach, relationships have been established between nonequilibrium properties such as the transport coefficients, the thermodynamic entropy production, or the affinities, and quantities characterizing the microscopic Hamiltonian dynamics and the chaos or fluctuations it may generate. This …
A method for deriving quantum kinetic equations with initial correlations is developed on the basis of the nonequilibrium Green's function formalism. The method is applicable to a wide range of correlated initial states described by nonequilibrium statistical thermodynamics. Initial correlations and the real-time evolution are treated by a unified technique employing many-component ``mixed'' Green's functions. The Dyson equation for the mixed Green's function leads to a set of equations for real-time Green's functions and new (cross) components linking initial correlations with dynamical proce…
We derive some nonequilibrium identities such as the integral fluctuation theorem and the Jarzynski equality starting from a nonequilibrium state for dissipative classical systems. Thanks to the existence of the integral fluctuation theorem we can naturally introduce an entropy-like quantity for dissipative classical systems in far from equilibrium states. We also derive the generalized Green-Kubo formula as a nonlinear response theory for a steady dynamics around a nonequilibrium state. We numerically verify the validity of the derived formulas for sheared frictionless granular particles.
Fluctuation theorems (FTs), which describe some universal properties of nonequilibrium fluctuations, are examined from a quantum perspective and derived by introducing a two-point measurement on the system. FTs for closed and open systems driven out of equilibrium by an external time-dependent force, and for open systems maintained in a nonequilibrium steady-state by nonequilibrium boundary conditions, are derived from a unified approach. Applications to fermion and boson transport in quantum junctions are discussed. Quantum master equations and Green's functions techniques for computing the e…
In this article, we present a concise and self-contained introduction to nonequilibrium statistical mechanics with quantum field theory by considering an ensemble of interacting identical bosons or fermions as an example. Readers are assumed to be familiar with the Matsubara formalism of equilibrium statistical mechanics such as Feynman diagrams, the proper self-energy, and Dyson's equation. The aims are threefold: (i) to explain the fundamentals of nonequilibrium quantum field theory as simple as possible on the basis of the knowledge of the equilibrium counterpart; (ii) to elucidate the hier…
This article is a brief Retrospective on the life and work of Robert W. Zwanzig, who formulated nonequilibrium statistical mechanics and who passed away in May of this year.
Nonequilibrium work-Hamiltonian connection for a microstate plays a central role in diverse branches of statistical thermodynamics (fluctuation theorems, quantum thermodynamics, stochastic thermodynamics, etc.). We show that the change in the Hamiltonian for a microstate should be identified with the work done by it, and not the work done on it. This contradicts the current practice in the field. The difference represents a contribution whose average gives the work that is dissipated due to irreversibility. As the latter has been overlooked, the current identification does not properly account…
For open quantum systems, the Gaussian environmental dissipative effect can be represented by statistical quasi-particles, namely, dissipatons. We exploit this fact to establish the dissipaton thermofield theory. The resulting generalized Langevin dynamics of absorptive and emissive thermofield operators are effectively noise-resolved. The system-bath entanglement theorem is then readily followed between an important class of nonequilibrium steady-state correlation functions. All these relations are validated numerically. A simple corollary is the transport current expression, which exactly re…
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit here the homogeneous nonequilibrium MD method by Evans [Phys. Lett. A \textbf{91}, 457 (1982)] and generalize it to many-body potentials that are required for more realistic materials modeling. We also propose a method for obtaining spectral conductivity and phonon mean free path from the simulation data. This spectral decomposition method does not require …
A family of nonequilibrium statistical operators (NSO) is introduced which differ by the system lifetime distribution over which the quasiequilibrium distribution is averaged. This changes the form of the source in the Liouville equation, as well as the expressions for the kinetic coefficients, average fluxes, and kinetic equations obtained with use of NSO. The difference from the Zubarev form of NSO is of the order of the reciprocal lifetime of a system.
The mapping of steady-state nonequilibrium dynamical mean-field theory from the lattice to the impurity is described in detail. Our focus is on the case with current flow under a constant dc electric field of arbitrary magnitude. In addition to formulating the problem via path integrals and functional derivatives, we also describe the distribution function dependence of the retarded and advanced Green's functions. Our formal developments are exact for the Falicov-Kimball model. We also show how these formal developments are modified for more complicated models (like the Hubbard model).
