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International Journal of Modern Physics B

NONEQUILIBRIUM GREEN’S FUNCTIONS FOR HIGH-FIELD QUANTUM TRANSPORT THEORY

R. Bertoncini

Published Nov 20, 1992• 2 citations
Publisher

Abstract

A formulation of the Kadanoff-Baym-Keldysh theory of nonequilibrium quantum statistical mechanics is developed in order to describe nonperturbatively the effects of the electric field on electron-phonon scattering in nondegenerate semiconductors. We derive an analytic, gauge-invariant model for the spectral density of energy states that accounts for both intracollisional field effect and collisional broadening simultaneously. A kinetic equation for the quantum distribution function is derived and solved numerically. The nonlinear drift velocity versus applied field characteristics is also evaluated numerically. Many features of our nonlinear theory bear formal resemblance to linear-response theory.

DOI
10.1142/s0217979292001584

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A formulation of the Kadanoff-Baym-Keldysh theory of nonequilibrium quantum statistical mechanics is developed in order to describe nonperturbatively the effects of the electric field on electron-phonon scattering in nondegenerate semiconductors. We derive an analytic, gauge-invariant model for the spectral density of energy states that accounts for both intracollisional field effect and collisional broadening simultaneously. A kinetic equation for the quantum distribution function is derived and solved numerically. The nonlinear drift velocity versus applied field characteristics is also evaluated numerically. Many features of our nonlinear theory bear formal resemblance to linear-response theory.
We analyze transport in a uniform electric field of arbitrary strength by using a gauge-invariant formulation of the Airy representation of the Baym-Kadanoff-Keldysh theory of nonequilibrium quantum statistical mechanics. For a model electron-phonon interaction, experimentally relevant quantities can be extracted from a function of one variable; this function obeys a linear homogeneous integral equation. The quantum distribution function and the nonlinear drift velocity versus applied field characteristics are evaluated numerically. Many features of our nonlinear theory bear a formal resemblance to linear-response theory.
A systematic and unambiguous method of deriving generalized transport equations, i.e., equations for distribution functions having a single-time structure, on the basis of the nonequilibrium Green function is obtained, if the common Kadanoff-Baym (KB) ansatz is replaced by a modification which we call the generalized KB ansatz. This new ansatz is fully consistent with the dynamical structure of the theory and is independent of any specific representation. The resulting equations appear to be the zeroth-order approximation of a systematic expansion in terms of the collision duration. In the case of the electron transport in a strong homogeneous electric field, the generalized ansatz is shown to be in agreement with the superoperator methods, whereas the KB ansatz is known to fail in this case.
The quantum Boltzmann equation (QBE), originally formulated as the quantum extension of Boltzmann’s classical transport theory by Uehling and Uhlenbeck and subsequently developed within the nonequilibrium Green-function formalisms of Kadanoff–Baym and Keldysh, provides the central kinetic framework for describing relaxation and transport in weakly interacting quantum many-body systems. Although its formal structure is well established, conventional derivations often obscure the microscopic equivalence between operator and nonequilibrium Green-function approaches. Wick factorization is typically applied without explicitly enumerating real-time contractions, while Green-function treatments encode the same physics in Born-level self-energies that conceal their operator origin. In this paper, we present a pedagogical microscopic derivation of the quantum Boltzmann equation that makes this equivalence fully explicit. Starting from the ladder-operator formulation, we enumerate all fifteen Wick pairings of the second-order six-field correlator, identifying three Hartree–Fock contributions and twelve real-time Born scattering channels generated by a quartic, number-conserving interaction Hamiltonian. We then establish a one-to-one correspondence between these twelve operator contractions and the Keldysh components of the second-order Born self-energy, demonstrating explicitly how the Uehling–Uhlenbeck collision integral emerges after Wigner transformation and quasiparticle projection. Under controlled Born–Markov and quasiparticle approximations, this work offers a transparent synthesis of operator and Green-function formulations, and clarifies how kinetic fluctuations can be understood as emergent under coarse-graining.
We present a review of our recent work in extending the successful dynamical mean-field theory from the equilibrium case to nonequilibrium cases. In particular, we focus on the problem of turning on a spatially uniform, but possibly time varying, electric field (neglecting all magnetic field effects). We show how to work with a manifestly gauge-invariant formalism, and compare numerical calculations from a transient-response formalism to different types of approximate treatments, including the semiclassical Boltzmann equation and perturbation theory in the interaction. In this review, we solve the nonequilibrium problem for the Falicov-Kimball model, which is the simplest many-body model and the easiest problem to illustrate the nonequilibrium behavior in both diffusive metals and Mott insulators. Due to space restrictions, we assume the reader already has some familiarity both with the Kadanoff-Baym-Keldysh nonequilibrium formalism and with equilibrium dynamical mean-field theory; we provide a guide to the literature where additional details can be found.
In this work we discuss the application of nonequilibrium Green functions theory to atomic and molecular systems with the aim to study charge and energy transport in these systems. We apply the Kadanoff-Baym equations to atoms and diatomic molecules initially in the ground state. The results obtained for the correlated initial states are used to analyze variational energy functionals of the Green function which are shown to perform very well. We further show an application of the Kadanoff-Baym equations to a molecule exposed to an external laser field. Finally we discuss the connection between nonequilibrium Green function theory and time-dependent density-functional theory with the aim to develop better density functionals in order to treat larger systems than those attainable with the nonequilibrium Green function method.
We solve the Kadanoff-Baym equations for nonequilibrium initial configurations of the φ 4-theory in 2+1 dimensions and compare to explicit solutions of generalized transport equations for the same theory. The latter transport equations are derived from the Kadanoff-Baym equation in a first order gradient expansion in phase space and explicitly retain the off-shell dynamics as inherent in the timedependent spectral functions. The solutions of these equations compare very well with the exact solutions of the full Kadanoff-Baym equations with respect to the occupation numbers of the individual modes, the spectral evolution as well as the chemical equilibration process. Furthermore, the proper equilibrium off-shell distribution is reached for large times contrary to the quasiparticle Boltzmann limit. We additionally present a direct comparison of the solution of the generalized transport equations in the Kadanoff-Baym and Botermans-Malfliet form; both solutions are found to agree very well with each other. PACS: 06.60.+w; 05.70.Ln; 11.10.Wx; 24.10.-i; 25.75.-q Keywords: Many-body theory; finite temperature field theory; out-of-equilibrium quantum field theory; nonequilibrium statistical physics; relativistic heavy-ion collisions Part of the PhD thesis of S. Juchem