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Journal of the Physical Society of Japan

Resolution of B-B-G-K-Y Hierarchy for Transport Coefficients

Shigeji Fujita

Published Feb 1, 1969• 13 citations
Publisher

Abstract

The rigorous evolution equation for the one-body density matrix n ( t ) describing a quantum system of interacting particles is not closed according to the investigations of Bogoliubov, Born, Green, Kirkwood, Yvon and others (B-B-G-K-Y hierarchy). The analysis of this equation is made in terms of connected diagrams. It is found that in the limits of large volume and time this equation can be reduced to a generalized Boltzmann equation which is a closed equation with respect to n ( t ) and which can rigorously describe linear and non-linear transport coefficients.

DOI
10.1143/jpsj.26.505

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The rigorous evolution equation for the one-body density matrix n ( t ) describing a quantum system of interacting particles is not closed according to the investigations of Bogoliubov, Born, Green, Kirkwood, Yvon and others (B-B-G-K-Y hierarchy). The analysis of this equation is made in terms of connected diagrams. It is found that in the limits of large volume and time this equation can be reduced to a generalized Boltzmann equation which is a closed equation with respect to n ( t ) and which can rigorously describe linear and non-linear transport coefficients.
The rigorous evolution equations for the one-body Green's functions (g>,g<{g}^{>},{g}^{<}g>,g<) describing a system of interacting fermions are not closed (an analog of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy for many-body distribution functions). The analysis of these equations is made in terms of proper connected diagrams. It is established that in the bulk limit, NNN (particle number) $\ensuremath{\rightarrow}\ensuremath{\infty}$, $\ensuremath{\Omega}$ (volume) $\ensuremath{\rightarrow}\ensuremath{\infty}$ while $\frac{N}{\ensuremath{\Omega}}$ remains finite, these equations can rigorously be transformed into closed equations with respect to (g>,g<{g}^{>},{g}^{<}g>,g<).
The rigorous evolution equations for the one-body Green's functions ( g > , g < ) describing an imperfect gas in a finite volume are not closed (an analogue of B–B–G–K–Y hierarchy for the many-body distribution functions). The analysis of these equations are made in terms of proper connected diagrams. It is shown that in the bulk limit: N (particle number)→∞, Ω\varOmegaΩ(volume)→∞ such that N /Ω=constant, these equations can be reduced to the closed equations, which are however, non-linear and non-Markoffian, in contrast to the original hierarchy equations.
In this work, we analyze the Born, Bogoliubov, Green, Kirkwood, and Yvon (BBGKY) hierarchy of equations for describing the full time evolution of a many-body fermionic system in terms of its reduced density matrices (at all orders). We provide an exhaustive study of the challenges and open problems linked to the truncation of such a hierarchy of equations to make them practically applicable. We restrict our analysis to the coupled evolution of the one- and two-body reduced density matrices, where higher-order correlation effects are embodied into the approximation used to close the equations. We prove that within this approach, the number of electrons and total energy are conserved, regardless of the employed approximation. Further, we demonstrate that although most of the truncation schemes available in the literature give acceptable ground-state energy, when applied to describe driven electron dynamics, they exhibit undesirable and unphysical behavior, e.g., violation and even divergence in local electronic density, both in weakly and strongly correlated regimes. We illustrate and analyze these problems within the few-site Hubbard model. The model can be solved exactly and provides a unique reference for our detailed study of electron dynamics for different values of interaction, different initial conditions, and the large set of approximations considered here. Moreover, we study the role of compatibility between two hierarchical equations and positive semidefiniteness of reduced density matrices in the instability of electron dynamics. We show that even if the used approximation holds the compatibility, electron dynamics can still diverge when positive definitiveness is violated. We propose some partial solutions of such problems and point out the main paths for future work in order to make this approach applicable for the description of the correlated electron dynamics in complex systems.
The nonequilibrium description of quantum systems requires, for more than two or three particles, the use of a reduced description to be numerically tractable. Two possible approaches are based on either reduced density matrices or nonequilibrium Green functions (NEGF). Both concepts are formulated in terms of hierarchies of coupled equations—the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy for the reduced density operators and the Martin-Schwinger-hierarchy (MS) for the Green functions, respectively. In both cases, similar approximations are introduced to decouple the hierarchy, yet still many questions regarding the correspondence of both approaches remain open. Here we analyze this correspondence by studying the generalized Kadanoff–Baym ansatz (GKBA) that reduces the NEGF to a single-time theory. Starting from the BBGKY-hierarchy we present the approximations that are necessary to recover the GKBA result both, with Hartree-Fock propagators (HF-GKBA) and propagators in second Born approximation. To test the quality of the HF-GKBA, we study the dynamics of a 4-electron Hubbard nanocluster starting from a strong nonequilibrium initial state and compare to exact results and the Wang-Cassing approximation to the BBGKY hierarchy presented recently by Akbari et al. [1].
Time-resolved measurement techniques are opening a window on nonequilibrium quantum phenomena that is radically different from the traditional picture in the frequency domain. The simulation and interpretation of nonequilibrium dynamics are conspicuous challenges for theory. This paper presents an approach to quantum many-body dynamics that is based on a Hamiltonian formulation of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy of equations of motion for reduced density matrices. These equations have an underlying symplectic structure, and we write them in the form of the classical Hamilton equations for canonically conjugate variables. Applying canonical perturbation theory or the Krylov-Bogoliubov averaging method to the resulting equations yields a systematic approximation scheme. The possibility of using memory-dependent functional approximations to close the Hamilton equations at a given level of the hierarchy is discussed. The geometric structure of the equations gives rise to reduced geometric phases that are observable even for noncyclic evolutions of the many-body state. The approach is applied to a finite Hubbard chain which undergoes a quench in on-site interaction energy UUU. Canonical perturbation theory, carried out to second order, fully captures the nontrivial real-time dynamics of the model, including resonance phenomena and the coupling of fast and slow variables.