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 $U$. 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.
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 U. 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.
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].
Theoretical description and simulation of large quantum coherent systems out of equilibrium remains a daunting task. Here we are developing a new approach to it based on the Pechukas-Yukawa formalism, which is especially convenient in case of an adiabatically slow external perturbation. In this formalism the dynamics of energy levels in an externally perturbed quantum system as a function of the perturbation parameter is mapped on that of a fictitious one-dimensional classical gas of with cubic repulsion. Equilibrium statistical mechanics of this gas allows to reproduce the random matrix theory of energy levels. In the present work, we develop the nonequilibrium statistical mechanics of the gas, starting with the derivation of the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) chain of equations for the appropriate generalized distribution functions. Sets of approximate kinetic equations can be consistently obtained by breaking this chain at a particular point (i.e. approximating all higher-order distribution functions by the products of the lower-order ones). When complemented by the equations for the level occupation numbers and inter-level transition amplitudes, they allow to describe the nonequilibrium evolution of the quantum state of the system, which can describe better a large quantum coherent system than the currently used approaches. In particular, we find that corrections to the factorized approximation of the distribution function scale as 1/N, where N is the number of the Pechukas gas particles (i.e. energy levels in the system).
We establish a theoretical framework for exploring the quantum dynamics of finite ultracold bosonic ensembles based on the Born-Bogoliubov-Green-Kirkwood-Yvon (BBGKY) hierarchy for equations of motion for few-particle reduced density matrices (RDMs). The theory applies to zero as well as low temperatures and is formulated in a highly efficient way by utilizing dynamically optimized single-particle basis states and representing the RDMs in terms of permanents with respect to those. An energy, RDM compatibility, and symmetry conserving closure approximation is developed on the basis of a recursively formulated cluster expansion for these finite systems. In order to enforce necessary representability conditions, two minimally invasive and energy-conserving correction algorithms are proposed, involving the dynamical purification of the solution of the truncated BBGKY hierarchy and the correction of the equations of motion themselves, respectively. For gaining conceptual insights, the impact of two-particle correlations on the dynamical quantum depletion is studied analytically. We apply this theoretical framework to both a tunneling and an interaction-quench scenario. Due to our efficient formulation of the theory, we can reach truncation orders as large as twelve and thereby systematically study the impact of the truncation order on the results. While the short-time dynamics is found to be excellently described with controllable accuracy, significant deviations occur on a longer timescale in sufficiently far off-equilibrium situations. Theses deviations are accompanied by exponential-like instabilities leading to unphysical results. The phenomenology of these instabilities is investigated in detail and we show that the minimally invasive correction algorithm of the equation of motion can indeed stabilize the BBGKY hierarchy truncated at the second order.
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.
We establish a theoretical framework for exploring the quantum dynamics of finite ultracold bosonic ensembles based on the Born-Bogoliubov-Green-Kirkwood-Yvon (BBGKY) hierarchy of equations of motion for few-particle reduced density matrices (RDMs). The theory applies to zero as well as low temperatures and is formulated in a highly efficient way by utilizing dynamically optimized single-particle basis states and representing the RDMs in terms of permanents with respect to those. An energy, RDM compatibility and symmetry conserving closure approximation is developed on the basis of a recursively formulated cluster expansion for these finite systems. In order to enforce necessary representability conditions, two novel, minimal-invasive and energy-conserving correction algorithms are proposed, involving the dynamical purification of the solution of the truncated BBGKY hierarchy and the correction of the equations of motion themselves, respectively. For gaining conceptual insights, the impact of two-particle correlations on the dynamical quantum depletion is studied analytically. We apply this theoretical framework to both a tunneling and an interaction-quench scenario. Due to our efficient formulation of the theory, we can reach truncation orders as large as twelve and thereby systematically study the impact of the truncation order on the results. While the short-time dynamics is found to be excellently described with controllable accuracy, significant deviations occur on a longer time-scale in sufficiently far off-equilibrium situations. Theses deviations are accompanied by exponential-like instabilities leading to unphysical results. The phenomenology of these instabilities is investigated in detail and we show that the minimal-invasive correction algorithm of the equation of motion can indeed stabilize the BBGKY hierarchy truncated at the second order.
Theoretical description and simulation of large quantum coherent systems out of equilibrium remains a daunting task. Here we are developing an approach to it based on the Pechukas-Yukawa formalism, which is especially convenient in the case of an adiabatically slow external perturbation, though it is not restricted to adiabatic systems. In this formalism the dynamics of energy levels in an externally perturbed quantum system as a function of the perturbation parameter is mapped on that of a fictitious one-dimensional classical gas of particles with cubic repulsion. Equilibrium statistical mechanics of this Pechukas gas allows us to reproduce the random matrix theory of energy levels. In the present work, we develop the nonequilibrium statistical mechanics of the Pechukas gas, starting with the derivation of the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) chain of equations for the appropriate generalized distribution functions. Sets of approximate kinetic equations can be consistently obtained by breaking this chain at a particular point (i.e., approximating all higher-order distribution functions by the products of the lower-order ones). When complemented by the equations for the level occupation numbers and interlevel transition amplitudes, they allow us to describe the nonequilibrium evolution of the quantum state of the system, which can describe better a large quantum coherent system than the currently used approaches. In particular, we find that corrections to the factorized approximation of the distribution function scale as 1/N, where N is the number of the ``Pechukas gas particles'' (i.e., energy levels in the system).