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arXiv:1211.2602 · Journal of Physics Condensed Matter

Dynamical equations for time-ordered Green’s functions: from the Keldysh time-loop contour to equilibrium at finite and zero temperature

H. Ness, L. K. Dash

Published Nov 20, 2012• 1 citation
arXivHTMLPDF

Abstract

We study the dynamical equation of the time-ordered Green's function at finite temperature. We show that the time-ordered Green's function obeys a conventional Dyson equation only at equilibrium and in the limit of zero temperature. In all other cases, i.e. finite temperature at equilibrium or non-equilibrium, the time-ordered Green's function obeys instead a modified Dyson equation. The derivation of this result is obtained from the general formalism of the non-equilibrium Green's functions on the Keldysh time-loop contour. At equilibrium, our result is fully consistent with the Matsubara temperature Green's function formalism and also justifies rigorously the correction terms introduced in an ad hoc way with Hedin and Lundqvist. Our results show that one should use the appropriate dynamical equation for the time-ordered Green's function when working beyond the equilibrium zero-temperature limit.

DOI
10.1088/0953-8984/24/50/505601

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We study the dynamical equation of the time-ordered Green's function at finite temperature. We show that the time-ordered Green's function obeys a conventional Dyson equation only at equilibrium and in the limit of zero temperature. In all other cases, i.e. finite temperature at equilibrium or non-equilibrium, the time-ordered Green's function obeys instead a modified Dyson equation. The derivation of this result is obtained from the general formalism of the non-equilibrium Green's functions on the Keldysh time-loop contour. At equilibrium, our result is fully consistent with the Matsubara temperature Green's function formalism and also justifies rigorously the correction terms introduced in an ad hoc way with Hedin and Lundqvist. Our results show that one should use the appropriate dynamical equation for the time-ordered Green's function when working beyond the equilibrium zero-temperature limit.
We present a Green's-function formalism generalized to treat arbitrary time-dependent systems initially prepared with an arbitrary density matrix. On the basis of a simultaneous expansion of the usual real-time development operator and the density matrix, we define a Green's function ordered along an extended contour. In this way we are able to treat real-time many-particle Green's functions and initial correlations on the same footing. Both can be decomposed by Wick's theorem. Thus we may utilize familiar diagrammatic analysis for evaluating the Green's function, and finally arrive at a generalized Dyson's equation. The Green's function can be represented by a (3\ifmmode\times\else\texttimes\fi{}3) matrix, which includes the Green's functions used in the Feynman, Matsubara, and Keldysh theories, if the corresponding statistical average is taken. From a matrix representation of Dyson's equation, a basic set of five coupled equations is derived, which explicitly shows the corrections to the Keldysh theory due to an arbitrary initial many-particle density matrix.
In the quantum field theory with the vacuum being the ground state the Green functions are the vacuum expectation values of the chronological, retarded or advanced products of the field operators (Bjoken & Drell, 1964; Itzykson & Zuber, 1985; Peskin & Schroeder, 1995). They are the generalized functions of the real time variables ti (and also other spatial coordinates). For the application of the Green function technique to the study of the timeindependent phenomena in equilibrium many-body systems at a finite temperature, the Matsubara imaginary time Green functions were introduced and widely used (Abrikosov et al., 1975; Bruuns & Flensberg, 2004; Haken, 1976). They are the mean values over a statistical ensemble at a finite temperature of the chronological products of the imaginary timedependent operators. Both these types of Green functions are inadequate for the application to the study of the time-dependent phenomena in the many-body systems with a finite density and at a finite temperature, in particular the non-equilibrium systems. For the application to the study of the time-dependent dynamical processes in non-equilibrium many-body systems Keldysh (Keldysh, 1965) has introduced a more general class of timedependent Green functions at finite temperature and density. They are the mean values of the time-ordered products of quantum operators in the Heisenberg picture over statistical ensembles of many-body systems with finite densities and at finite temperatures (which may be non-vanishing). The simplest example is the two-point Green function
This paper gives an introduction to the Keldysh formalism, with emphasis on its usefulness in time-dependent density functional theory. In the first part we introduce the Keldysh contour and the one-particle Green function defined on this contour. We then discuss how to combine and manipulate functions with time-arguments on the contour. The effects of electron-electron interaction can be taken systematically into account, as we illustrate by propagating the Kadanoff-Baym equations for the second-order self-energy approximation. It is important to use conserving approximations such that the evolution of the electron density, momentum, and total energy agrees with the macroscopic conservation laws. One of the main topics in this paper is the non-interacting Green function, which is the relevant quantity for time-dependent density functional theory. We discuss this Green function in detail, and show how the Keldysh contour in a simple way allows us to derive the time-dependent Kohn-Sham potential from an action functional. The formalism in a similar way leads to response functions that obey the causality principle. To illustrate these points, we discuss the time-dependent optimized effective potential equations.
The two-particle problem within a nonequilibrium many-particle system is investigated in the framework of real-time Green's functions. Starting from the nonequilibrium Bethe-Salpeter equation on the Keldysh contour, a Dyson equation is given for two-time two-particle Green's functions. Thereby the well-known Kadanoff-Baym equations are generalized to the case of two-particle functions. The two-time structure of the equations is achieved in an exact way using the semigroup property of the free-particle propagators. The frequently used Shindo approximation is thus avoided. It turns out that results obtained earlier are valid only in limiting cases of a nondegenerate system or a static interaction, respectively. For the case of thermodynamic equilibrium, the differences to former results obtained for the effective two-particle Hamiltonian are discussed.
We present a unified framework for equilibrium and nonequilibrium many-body perturbation theory. The most general nonequilibrium many-body theory valid for general initial states is based on a time-contour originally introduced by Konstantinov and Perel'. The various other well-known formalisms of Keldysh, Matsubara and the zero-temperature formalism are then derived as special cases that arise under different assumptions. We further present a single simple proof of Wick's theorem that is at the same time valid in all these flavors of many-body theory. It arises simply as a solution of the equations of the Martin-Schwinger hierarchy for the noninteracting many-particle Green's function with appropriate boundary conditions. We further discuss a generalized Wick theorem for general initial states on the Keldysh contour and derive how the formalisms based on the Keldysh and Konstantinov-Perel'-contours are related for the case of general initial states.
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 hierarchy in describing nonequilibrium systems from Dyson's equation on the Keldysh contour to the Navier-Stokes equation in fluid mechanics via quantum transport equations and the Boltzmann equation; (iii) to derive an expression of nonequilibrium entropy that evolves with time. In stage (i), we introduce nonequilibrium Green's function and the self-energy uniquely on the round-trip Keldysh contour, thereby avoiding possible confusions that may arise from defining multiple Green's functions at the very beginning. We try to present the Feynman rules for the perturbation expansion as simple as possible. In particular, we focus on the self-consistent perturbation expansion with the Luttinger-Ward thermodynamic functional, i.e., Baym's Phi-derivable approximation, which has a crucial property for nonequilibrium systems of obeying various conservation laws automatically. We also show how the two-particle correlations can be calculated within the Phi-derivable approximation, i.e., an issue of how to handle the "Bogoliubov-Born-Green-Kirkwood-Yvons (BBGKY) hierarchy".