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.
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.
The two-particle problem within a nonequilibrium many-particle system is investigated in the framework of real-time Green's functions. Starting from the dynamically screened ladder approximation of the nonequlibrium Bethe-Salpeter equation, a nonequilibrium 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 avoiding the so-called Shindo approximation. For the case of thermodynamic equilibrium, the differences to former results obtained for the effective two-particle hamiltonian are discussed.
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".
The method of nonequilibrium Green functions (NEGFs) constitutes a solid framework to describe closed and open quantum systems. It captures situations far from equilibrium including arbitrary perturbations and correlations - effects higher than first order in the binary interactions. On the contrary, in the absence of external fields, it reduces to the imaginary-time Matsubara formalism. The abilities (and successes) of the method originate from its self-consistency and the conserving character of many-body approximations that are introduced by diagram technique. On this account, NEGFs have, now for a long time, brought insight into the dynamics of nuclear matter, non-ideal quantum gases and (semiconductor) plasmas. However, applications to localized, finite and strongly interacting systems have emerged only within the recent decade. The dynamical properties follow from quantum kinetic equations - the two-time Kadanoff-Baym equations for the one-particle NEGF - the numerical solution of which is the central topic of this thesis. The non-Markovian structure of these equations thereby inhibits an unlimited, gradual propagation of the nonequilibrium Green function: Any self-consistent, future dynamics of the system is tightly linked to the (complete) past by non-local self-energies. Further, the success in obtaining solutions is being diminished if the system under investigation is not isotropic or inhomogeneous and, in addition, the spatial topology (e.g., the charge carrier or spin density) needs to be resolved in time. On top of this, small isolated systems are generally not candidates showing fast decoherence which offers little hope for smooth and well-damped integration kernels. Despite these difficulties, the thesis at hand is devoted to the computation of the two-time NEGF for finite, closed systems of which ensembles of electrons bound by nuclei forming atoms or molecules are the most natural representatives. Here, in the spirit of the well-studied one-dimensional helium atom, the electron dynamics in model atoms and molecules is addressed in ab initio fashion. To render calculations possible in the first place, (i) a novel hybrid representation of the NEGF is introduced based on the conception of finite elements (FE) and the discrete variable representation (DVR), and (ii) a parallel algorithm is developed that allows for an efficient, well scalable distributed-memory computation of the full two-time Green function. The first point attributes plenty of flexibility and makes the method readily adjustable to different Hamiltonians avoiding the need to, by hand or in intricate numerical manner, calculate the whole bunch of matrix elements of one- and two-particle operators. Also, in consequence, it drastically simplifies the evaluation of self-energies. The second point makes the NEGF approach ready for large-scale, high-performance computing facilities, the resources (of computer power: mainly memory!) of which are indispensable for (some of) the calculations presented. The applicability of the developed methods is demonstrated inter alia on the basis of helium, beryllium, hydrogen and lithium hydride modeled in one spatial dimension whereby electron-electron correlations are treated in the second(-order) Born approximation. After a thorough discussion on the self-consistent ground states, the thesis focuses on the electron dynamics in the linear response regime as well as in the presence of strong external fields. Overall, to assess the the performance of the second Born approximation, the results are compared to the Hartree-Fock approximation, on the one hand, and to the exact solution of the time-(in)dependent Schrödinger equation, on the other hand. In addition, aiming at the possibility of extended time-dependent calculations, the behavior of the generalized Kadanoff-Baym ansatz is discussed.
The pair distribution function (PDF) is a key quantity for the analysis of correlation effects of a quantum system both in equilibrium and far from equilibrium. We derive an expression for the PDF in terms of the single-particle Green functions—the solutions of the Keldysh/Kadanoff-Baym equations in the two-time plane—for a one- or two-component system. The result includes initial correlations and generalizes previous density matrix expressions from single-time quantum kinetic theory. Explicit expressions for the PDF are obtained in second Born approximation.
Entropy in nonequilibrium statistical mechanics is investigated theoretically so as to extend the well-established equilibrium framework to open nonequilibrium systems. We first derive a microscopic expression of nonequilibrium entropy for an assembly of identical bosons/fermions interacting via a two-body potential. This is performed by starting from the Dyson equation on the Keldysh contour and following closely the procedure of Ivanov, Knoll and Voskresensky [Nucl. Phys. A {\bf 672} (2000) 313]. The obtained expression is identical in form with an exact expression of equilibrium entropy and obeys an equation of motion which satisfies the H-theorem in a limiting case. Thus, entropy can be defined unambiguously in nonequilibrium systems so as to embrace equilibrium statistical mechanics. This expression, however, differs from the one obtained by Ivanov {\em et al}., and we show explicitly that their ``memory corrections'' are not necessary. Based on our expression of nonequilibrium entropy, we then propose the following principle of maximum entropy for nonequilibrium steady states: ``The state which is realized most probably among possible steady states without time evolution is the one that makes entropy maximum as a function of mechanical variables, such as the total particle number, energy, momentum, energy flux, etc.'' During the course of the study, we also develop a compact real-time perturbation expansion in terms of the matrix Keldysh Green's function.
In Chapter 4, we introduced the Kadanoff–Baym equations of motion for the imaginary-time nonequilibrium Green's functions for a Bose gas, as given by (4.59) and (4.60). In this chapter, we will use the generalization of these equations of motion to find the equivalent equations of motion for the real-time Green's functions. These can be written in a natural way in the form of a kinetic equation. Using a simple Hartree–Fock approximation, we show how the coupled equations for the condensate and thermal cloud given in Chapter 3 emerge naturally from the Kadanoff–Baym (KB) formalism. This chapter is based on Imamović-Tomasović and Griffin (2001) and Imamović-Tomasović (2001), building on the pioneering work of Kane and Kadanoff (1965). In this chapter and Chapter 7 we review the KB formalism. However, we also encourage the reader to read the original account given by Kadanoff and Baym (1962). The goals and accomplishments of their seminal book are beautifully captured by the following quote from p. 138: Our rather elaborate Green's function arguments provide a means of describing transport phenomena in a self-contained way, starting from a dynamical approximation, i.e. an approximation for G 2 ( U ) in terms of G 1 ( U ). These calculations require no extra assumptions. The theory provides at the same time a description of the transport processes that occur and a determination of the quantities which appear in the transport equations. A closely related way of treating the nonequilibrium dynamics of a Bose-condensed gas is based on the two-particle irreducible (2PI) effective action together with the Schwinger–Keldysh closed-time path formalism. Berges (2004) gives a detailed review of this approach, which allows one to derive the nonequilibrium action on the basis of controllable approximations.