Driven diffusive systems constitute paradigmatic models of nonequilibrium physics. Among them, a driven lattice gas known as the asymmetric simple exclusion process (ASEP) is the most prominent example for which many intriguing exact results have been obtained. After summarizing key findings, including the mapping of the ASEP to quantum spin chains, we discuss the recently introduced Brownian asymmetric simple exclusion process (BASEP) as a related class of driven diffusive system with continuous space dynamics. In the BASEP, driven Brownian motion of hardcore-interacting particles through one-dimensional periodic potentials is considered. We study whether current-density relations of the BASEP can be considered as generic for arbitrary periodic potentials and whether repulsive particle interactions other than hardcore lead to similar results. Our findings suggest that shapes of current-density relations are generic for single-well periodic potentials and can always be attributed to the interplay of a barrier reduction, blocking and exchange symmetry effect. This implies that in general up to five different phases of nonequilibrium steady states are possible for such potentials. The phases can occur in systems coupled to particle reservoirs, where the bulk density is the order parameter. For multiple-well periodic potentials, more complex current-density relations are possible and more phases can appear. Taking a repulsive Yukawa potential as an example, we show that the effects of barrier reduction and blocking on the current are also present. The exchange symmetry effect requires hardcore interactions and we demonstrate that it can still be identified when hardcore interactions are combined with weak Yukawa interactions.
A statistical approach to a self-consistent description of kinetic and hydrodynamic processes in systems of interacting particles is formulated on the basis of the nonequilibrium statistical operator method by D.N.Zubarev. It is shown how to obtain the kinetic equation of the revised Enskog theory for a hard sphere model, the kinetic equations for multistep potentials of interaction and the Enskog-Landau kinetic equation for a system of charged hard spheres. The BBGKY hierarchy is analyzed on the basis of modified group expansions. Generalized transport equations are obtained in view of a self…
We set up a mesoscopic theory for interacting Brownian particles embedded in a nonequilibrium environment, starting from the microscopic interacting many-body theory. Using nonequilibrium linear response theory, we characterize the effective dynamical interactions on the mesoscopic scale and the statistics of the nonequilibrium environmental noise, arising upon integrating out the fast degrees of freedom. As hallmarks of nonequilibrium, the breakdown of the fluctuation-dissipation and action-reaction relations for Brownian degrees of freedom are exemplified with two prototypical models for the…
A system reservoir model, where the associated reservoir is modulated by an external colored random force, is proposed to study the transport of an overdamped Brownian particle in a periodic potential. We then derive the analytical expression for the average velocity, mobility, and diffusion rate. The bistable kinetics and escape rate from a metastable state in the overdamped region are studied consequently. By numerical simulation we then demonstrate that our analytical escape rate is in good agreement with that of numerical result.
The generalized transport equations for a consistent description of kinetic and hydrodynamic processes in dense gases and liquids are considered. The inner structure of the generalized transport kernels for these equations is established. It is shown how in this approach to obtain the transport equation of molecular hydrodynamics. For the model potential of interaction presented as a sum of the hard spheres potential and certain long-range potential a spectrum of collective modes in the system is investigated.
We investigate a novel type of Langevin model that describes the nonequilibrium dynamics of a classical particle interacting with a spatially extended environment. In this model, a particle, which interacts with the environment through the nonlinear interaction Hamiltonian, is driven by a constant external force, and subsequently, it reaches a nontrivial nonequilibrium steady state. We derive an effective Langevin equation for the particle in the nonequilibrium steady states. Using this equation, we calculate the effective temperature defined as the ratio of the correlation function of the vel…
Based on the formalism of thermo field dynamics we propose a concept of nonequilibrium Fock space and nonequilibrium quasiparticles for quantum many-body system in nonequilibrium steady state. We develop a general theory as well as demonstrate the utility of the approach on the example of electron transport through the interacting region. The proposed approach is compatible with advanced methods of electronic structure calculations such as coupled cluster theory and configuration interaction.
Transport process in molecular chain in nonequilibrium stationary state is theoretically investigated. The molecule is interacting at its both ends with thermal baths which has different temperatures, while no dissipation mechanism is contained inside the molecular chain. We have first obtained the nonequilibrium stationary state outside the Hilbert space in terms of the complex spectral representation of Liouvillian. The nonequilibrium stationary state is obtained as an eigenstate of the Liouvillian which is constructed through the collision invariant of the kinetic equation. The eigenstate o…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered by electron-electron and electron-atom interactions. Since the scattering cross section is physically more important than the functional form of a scattering potential, we propose to devise the electron-atom interaction potential in such a way that its scattering cross section agrees with that of quantum-mechanical one. To demonstrate advantages of the prop…
We construct explicit examples of one-dimensional driven diffusive systems for two and three species of interacting particles, defined by asymmetric dynamical rules which do not obey detailed balance, but whose nonequilibrium stationary-state measure coincides with a prescribed equilibrium Gibbs measure. For simplicity, the measures considered in this construction only involve nearest-neighbor interactions. For two species, the dynamics thus obtained generically has five free parameters, and does not obey pairwise balance in general. The latter property is satisfied only by the totally asymmet…
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…
We obtain hydrodynamic descriptions of a broad class of conserved-mass transport processes on a ring. These processes are governed by chipping, diffusion and coalescence of masses, where microscopic probability weights in their nonequilibrium steady states, having nontrivial correlations, are not known. In these processes, we analytically calculate two transport coefficients, the bulk-diffusion coefficient and the conductivity. We, remarkably, find that the two transport coefficients obey an equilibriumlike Einstein relation, although the microscopic dynamics does not satisfy detailed balance …
With this work we investigate the stationary nonequilibrium density matrix of current carrying nonequilibrium steady states of in-between quantum systems that are connected to reservoirs. We describe the analytical procedure to obtain the explicit result for the reduced density matrix of quantum transport when the system, the connecting reservoirs and, as well, the system-reservoir interactions are described by quadratic Hamiltonians. Our procedure is detailed for both, electronic transport described by the tight-binding Hamiltonian and for phonon transport described by harmonic Hamiltonians. …
We address the question of whether transport coefficients obtained from a unitary closed system setting, i.e., the standard equilibrium Green-Kubo formula, are the same as the ones obtained from a weakly driven nonequilibrium steady-state calculation. We first derive a nonequilibrium Kubo-like expression for the steady-state diffusion constant expressed as a time-integral of either a current or a conserved density nonequilibrium correlation function. This expression has certain advantages over the equilibrium Green-Kubo formula, but is not clear if it gives the same value of the diffusion cons…
The standard formulation of tunneling transport rests on an open-boundary modeling. There, conserving approximations to nonequilibrium Green function or quantum-statistical mechanics provide consistent but computational costly approaches; alternatively, use of density-dependent ballistic-transport calculations [e.g., Phys. Rev. B 52, 5335 (1995)], here denoted `DBT', provide computationally efficient (approximate) atomistic characterizations of the electron behavior but has until now lacked a formal justification. This paper presents an exact, variational nonequilibrium thermodynamic theory fo…
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 …
The aim of this review is to provide better understanding of a few approaches that have been proposed for treating nonequilibrium (time-dependent) processes in statistical mechanics with the emphasis on the inter-relation between theories. The ensemble method, as it was formulated by J. W. Gibbs, have the great generality and the broad applicability to equilibrium statistical mechanics. Different macroscopic environmental constraints lead to different types of ensembles, with particular statistical characteristics. In the present work, the statistical theory of nonequilibrium processes which i…
We propose a nonequilibrium variational polaron transformation, based on an ansatz for nonequilibrium steady state (NESS) with an effective temperature, to study quantum heat transport at the nanoscale. By combining the variational polaron transformed master equation with the full counting statistics, we have extended the applicability of the polaron-based framework to study nonequilibrium process beyond the super-Ohmic bath models. Previously, the polaron-based framework for quantum heat transport reduces exactly to the non-interacting blip approximation (NIBA) formalism for Ohmic bath models…
We consider generic interacting chain of qubits, which are coupled at the edges to baths of fixed polarizations. We can determine the nonequilibrium steady states, described by the fixed point of the Lindblad Master Equation. Under rather general assumptions about local pumping and interactions, symmetries of the reduced density matrix are revealed. The symmetries drastically restrict the form of the steady density matrices in such a way that an exponentially large subset of one--point and many--point correlation functions are found to vanish. As an example we show how in a Heisenberg spin cha…
We demonstrate that stability and chaotic-transport features of paradigmatic nonequilibrium many-body systems, i.e., periodically kicked and interacting particles, can deviate significantly from the expected ones of full instability and normal chaotic diffusion for arbitrarily strong chaos, arbitrary number of particles, and different interaction cases. We rigorously show that under the latter general conditions there exist {\em fully stable} orbits, accelerator-mode (AM) fixed points, performing ballistic motion in momentum. It is numerically shown that an {\em "isolated chaotic zone"} (ICZ),…
It is known that each single typical pure state in an energy shell of a large isolated quantum system well represents a thermal equilibrium state of the system. We show that such typicality holds also for nonequilibrium steady states (NESS's). We consider a small quantum system coupled to multiple infinite reservoirs. In the long run, the total system reaches a unique NESS. We identify a large Hilbert space from which pure states of the system are to be sampled randomly and show that the typical pure states well describe the NESS. We also point out that the irreversible relaxation to the uniqu…
We present a new approach to treat correlations in nonequilibrium quantum many-particle system. The method is based on ideas of configuration interaction theory of exact nonperturbative ground state electronic structure calculations. We use superoperator techniques in Liouville-Fock space and represent the nonequilibrium density matrix as a linear combination of all possible nonequilibrium quasiparticle excitations built on the appropriate reference state. As an example we consider the electron transport through the system with electron-phonon interaction. The concept of embedding (buffer zone…
This colloquium gives an overview of recent theoretical and experimental progress in the area of nonequilibrium dynamics of isolated quantum systems. We particularly focus on quantum quenches: the temporal evolution following a sudden or slow change of the coupling constants of the system Hamiltonian. We discuss several aspects of the slow dynamics in driven systems and emphasize the universality of such dynamics in gapless systems with specific focus on dynamics near continuous quantum phase transitions. We also review recent progress on understanding thermalization in closed systems through …
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 study non-equilibrium (NE) fluctuation-dissipation (FD) relations in the context of quantum thermoelectric transport through a two-terminal nanodevice, in the steady-state and with interaction. The FD relations for the one- and two-particle correlation functions are derived. Numerical applications, using self-consistent NE Green's functions calculations, are given for electron-phonon interaction in the central region. We find that the FD relations for the one-particle correlation function are strongly dependent on both the NE conditions and the interactions, while they are much less depende…
In this paper, we formally demonstrate that the non-equilibrium density matrix developed by Hershfield for the steady state has the form of a McLennan-Zubarev non-equilibrium ensemble. The correction term in this pseudo equilibrium Gibbs-like ensemble is directly related to the entropy production in the quantum open system. The fact the both methods state that a non-equilibrium steady state can be mapped onto a pseudo-equilibrium, permits us to develop non-equilibrium quantities from formal expressions equivalent to the equilibrium case. We provide an example: the derivation of a non-equilibri…
We analyze the equilibration process between two either fermionic or bosonic reservoirs containing ultracold atoms with a fixed total number of particles that are weakly connected via a few-level quantum system. We allow for both the temperatures and particle densities of the reservoirs to evolve in time. Subsequently, linearizing the resulting equations enables us to characterize the equilibration process and its time scales in terms of equilibrium reservoir properties and linear-response transport coefficients. Additionally, we investigate the use of such a device as particle transistor or p…
We explore the effects of quantum mechanical squeezing on the nonequilibrium fluctuations of bosonic transport between two squeezed harmonic reservoirs and a two level system. A standard full counting statistics technique based on a quantum master equation is employed. We derive a nonzero thermodynamic affinity under equal temperature setting of the two squeezed reservoirs. The odd cumulants are shown to be independent of squeezing under symmetric conditions, whereas the even cumulants depend nonlinearly on the squeezing parameters. The odd and even cumulants saturate at two different but uniq…
We present a hierarchical equations of motion approach, which allows a numerically exact simulation of nonequilibrium transport in general open quantum systems involving multiple macroscopic bosonic and fermionic environments. The performance of the method is demonstrated for a model of a nanosystem, which involves interacting electronic and vibrational degrees of freedom and is coupled to fermionic and bosonic baths. The results show the intricate interplay of electronic and vibrational degrees of freedom in this nonequilibrium transport scenario for both voltage and thermally driven transpor…
This Chapter contains an overview of the effects of nonlinear interactions in selected problems of non-equilibrium statistical mechanics. Most of the emphasis is put on open setups, where energy is exchanged with the environment. With reference to a few models of classical coupled anharmonic oscillators, we review anomalous but general properties such as extremely slow relaxation processes, or non-Fourier heat transport.
We provide a quantitative description of the nonequilibriumness based on the model of coupled oscillators interacting with multiple energy sources. This can be applied to the study of vibrational energy transport in molecules. The curl quantum flux quantifying the nonequilibriumness and time-irreversibility is quantified in the coherent representation and we find the geometric description of the shape and polarization of the flux which provides the connection between the microscopic description of quantum nonequilibriumness and the macroscopic observables, i.e., correlation function. We use th…
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 …
We consider nonequilibrium transport in a simple chain of identical mechanical cells in which particles move around. In each cell, there is a rotating disc, with which these particles interact, and this is the only interaction in the model. It was shown in \cite{eckmann-young} that when the cells are weakly coupled, to a good approximation, the jump rates of particles and the energy-exchange rates from cell to cell follow linear profiles. Here, we refine that study by analyzing higher-order effects which are induced by the presence of external gradients for situations in which memory effects, …
We study a simple transport model driven out of equilibrium by reservoirs at the boundaries, corresponding to the hydrodynamic limit of the symmetric simple exclusion process. We show that a nonlocal transformation of densities and currents maps the large deviations of the model into those of an open, isolated chain satisfying detailed balance, where rare fluctuations are the time reversals of relaxations. We argue that the existence of such a mapping is the immediate reason why it is possible for this model to obtain an explicit solution for the large-deviation function of densities through e…
Explicit matrix product ansatz is presented, in first two orders in the (weak) coupling parameter, for the non-equilibrium steady state of the homogeneous, nearest neighbor Heisenberg XXZ spin-1/2 chain driven by Lindblad operators which act only at the edges of the chain. The first order of the density operator becomes in thermodynamic limit an exact pseudo-local conservation law and yields -- via Mazur inequality -- a rigorous lower bound on the high temperature spin Drude weight. Such Mazur bound is a non-vanishing fractal function of the anisotropy parameter Delta for |Delta|<1.
Computing Nonequilibrium Transport from Short-Time Transients: From Lorentz Gas to Heat Conduction in One Dimensional Chains
Laboratoire de Physique de l’Ecole Normale Supérieure, ENS Université PSL, CNRS, Sorbonne Université, Université de Paris（巴黎高等师范学院物理实验室，ENS巴黎文理研究大学，法国国家科学研究中心，索邦大学，巴黎大学）；Politecnico di Milano（米兰理工大学）；Fondazione Istituto Italiano di Tecnologia（意大利技术研究院基金会）；Consiglio Nazionale delle Ricerche, Istituto dei Sistemi Complessi（国家研究委员会，复杂系统研究所）；INFN, Sezione di Firenze（意大利国家核物理研究所，佛罗伦萨分部）；INFN, Sezione di Torino（意大利国家核物理研究所，都灵分部）；Politecnico di Torino（都灵理工大学）
We propose a unified framework to study the turbulent transport problem from the perspective of nonequilibrium statistical mechanics. By combining Krarichnan's turbulence thermalization assumption and Ruelle's recent work on nonequilibrium statistical mechanics settings for fluids, we show that the equation for viscous fluid can be viewed as the non-canonical Hamiltonian system perturbed by different thermostats. This allows an analogy between the viscous fluid and the nonequilibrium heat conduction model where the Fourier modes can be regarded as the ''particles''. With this framework, we ref…
