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arXiv:cond-mat/0507448 · Physical Review B

Current-constraining variational approaches to quantum transport

Peter Bokes, Héctor Mera, Rex W. Godby

Published Oct 25, 2005• 14 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1103/physrevb.72.165425

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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.
We develop a theoretical framework for describing steady-state quantum transport phenomena, based on the general maximum-entropy principle of nonequilibrium statistical mechanics. The general form of the many-body density matrix is derived, which contains the invariant part of the current operator that guarantees the nonequilibrium and steady-state character of the ensemble. Several examples of the theory are given, demonstrating the relationship of the present treatment to the widely used scattering-state occupation schemes at the level of the self-consistent single-particle approximation. The latter schemes are shown not to maximize the entropy, except in certain limits.
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.
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.
What kind of ensemble has to be used for describing general nonequilibrium behavior is one of the unsolved problems of nonequilibrium statistical mechanics. We would like to propose a formalism for nonequilibrium many-body systems which follows the spirit of Gibbs' ensemble theory. We shall set forth a new perspective of Kirkwood's time-smoothing operation to define the initial density matrix. We will show that such an initial density matrix may be employed to prove the positivity of entropy production.
By mapping steady-state nonequilibrium to an effective equilibrium, we formulate nonequilibrium problems within an equilibrium picture. The Hamiltonian in the open system is rewritten in terms of scattering states with appropriate boundary condition. We first study the analytic properties of many-body scattering states, impose the boundary-condition operator in a statistical operator and prove that this mapping is equivalent to the linear-response theory in the low-bias limit. In an example of infinite-UUU Anderson impurity model, we approximately solve the scattering state creation operators, based on which we derive the bias operator $\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{Y}$ to construct the nonequilibrium ensemble in the form of the Boltzmann factor ${e}^{\ensuremath{-}\ensuremath{\beta}(\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{H}\ensuremath{-}\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{Y})}$. The resulting effective Hamiltonian is solved by noncrossing approximation. We obtain the $I\text{\ensuremath{-}}V$ features of Kondo anomaly conductance at zero bias, inelastic transport via the charge excitation on the quantum dot, and significant inelastic current background over a wide range of bias.