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arXiv:1409.4982 · Physical Review E

Nonequilibrium density matrix in quantum open systems: Generalization for simultaneous heat and charge steady-state transport

H. Ness

Published Dec 12, 2014• 15 citations
arXivHTMLPDF

Abstract

We suggest a generalization of the expression of the nonequilibrium (NE) density matrix obtained by Hershfield's method for the cases where both heat and charge steady-state currents are present in a quantum open system. The finite-size quantum system, connected to two temperature and particle reservoirs, is driven out of equilibrium by the presence of both a temperature gradient and a chemical potential gradient between the two reservoirs. We show that the NE density matrix is given by a generalized Gibbs-like ensemble and is in full agreement with the general results of the McLennan-Zubarev nonequilibrium ensembles. The extra nonequilibrium terms are related to the entropy production in the system and characterize the fluxes of heat and particle. An explicit example, for the lowest-order expansion, is provide for a model system of noninteracting fermions.

DOI
10.1103/physreve.90.062119

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We suggest a generalization of the expression of the nonequilibrium (NE) density matrix obtained by Hershfield's method for the cases where both heat and charge steady-state currents are present in a quantum open system. The finite-size quantum system, connected to two temperature and particle reservoirs, is driven out of equilibrium by the presence of both a temperature gradient and a chemical potential gradient between the two reservoirs. We show that the NE density matrix is given by a generalized Gibbs-like ensemble and is in full agreement with the general results of the McLennan-Zubarev nonequilibrium ensembles. The extra nonequilibrium terms are related to the entropy production in the system and characterize the fluxes of heat and particle. An explicit example, for the lowest-order expansion, is provide for a model system of noninteracting fermions.
We consider the generic model of a finite-size quantum electron system connected to two (temperature and particle) reservoirs. The quantum open system is driven out of equilibrium by the presence of both potential temperature and chemical differences between the two reservoirs. The nonequilibrium (NE) thermodynamical properties of such a quantum open system are studied for the steady state regime. In such a regime, the corresponding NE density matrix is built on the so-called generalised Gibbs ensembles. From different expressions of the NE density matrix, we can identify the terms related to the entropy production in the system. We show, for a simple model, that the entropy production rate is always a positive quantity. Alternative expressions for the entropy production are also obtained from the Gibbs–von Neumann conventional formula and discussed in detail. Our results corroborate and expand earlier works found in the literature.
In this paper, we formally demonstrate that the nonequilibrium density matrix developed by Hershfield for the steady state has the form of a McLennan-Zubarev nonequilibrium ensemble. The correction term in this pseudoequilibrium Gibbs-like ensemble is directly related to the entropy production in the quantum open system. The fact that both methods state that a nonequilibrium steady state can be mapped onto a pseudoequilibrium, permits us to develop nonequilibrium quantities from formal expressions equivalent to the equilibrium case. We provide an example: the derivation of a nonequilibrium distribution function for the electron population in a scattering region in the context of quantum transport.
In these notes I explain how to describe one-dimensional quantum systems that are simultaneously near to, but not exactly at, a critical point, and in a far-from-equilibrium steady state. This description uses a density matrix on scattering states (of the type of Hershfield's density matrix), or equivalently a Gibbs-like ensemble of scattering states. The steady state I am considering is one where there is a steady flow of energy along the chain, coming from the steady draining / filling of two far-away reservoirs put at different temperatures. The context I am using is that of massive relativistic quantum field theory, which is the framework for describing the region near quantum critical points in any universality class with translation invariance and with dynamical exponent z equal to 1. I show, in this completely general setup, that a particular steady-state density matrix occurs naturally from the physically motivated Keldysh formulation of the steady state. In this formulation the steady state occurs as a result of a large-time evolution from an initial state where two halves of the system are separately thermalized. I also show how this suggests a particular dependence (a "factorization") of the average current on the left and right temperatures. The idea of this density matrix was proposed already in a recent publication with my collaborator Denis Bernard, where we studied it in the context of conformal field theory.
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 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. For the special case of weak system-reservoir couplings, a more detailed description of the steady-state density matrix is obtained. Several paradigm transport setups for interelectrode electron transport and low-dimensional phonon heat flux are elucidated.
Presently, the main methods for describing a nonequilibrium charge-transporting steady state are based on time-evolving it from the initial zero-current situation. An alternative class of theories would give the statistical nonequilibrium density operator from principles of statistical mechanics, in a spirit close to Gibbs ensembles for equilibrium systems, leading to a variational principle for the nonequilibrium steady state. We discuss the existing attempts to achieve this using the maximum entropy principle based on constraining the average current. We show that the current-constrained theories result in a zero-induced drop in electrostatic potential, so that such ensembles cannot correspond to the time-evolved density matrix, unless left- and right-going scattering states are mutually incoherent.
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.