The generalized Kadanoff-Baym ansatz (GKBA) is an approximation to the Kadanoff-Baym equations (KBE), that neglects certain memory effects that contribute to the Green's function at non-equal times. Here we present arguments and numerical results to demonstrate the practical insignificance of the quantities neglected when deriving the GKBA at conditions at which KBE and GKBA are appropriate. We provide a mathematical proof that places a scaling bound on the neglected terms, further reinforcing that these terms are typically small in comparison to terms that are kept in the GKBA. We perform calculations in a range of models, including different system sizes and filling fractions, as well as experimentally relevant non-equilibrium excitations. We find that both the GKBA and KBE capture the dynamics of interacting systems with moderate and even strong interactions well. We explicitly compute terms neglected in the GKBA approximation and show, in the scenarios tested here, that they are orders of magnitude smaller than the terms that are accounted for, i.e., they offer only a small correction when included in the full Kadanoff-Baym equations.
Within the nonequilibrium Green's function (NEGF) formalism, the generalized Kadanoff-Baym ansatz (GKBA) has stood out as a computationally cheap method to investigate the dynamics of interacting quantum systems driven out of equilibrium. Current implementations of the NEGF-GKBA, however, suffer from a drawback: real-time simulations require noncorrelated states as initial states. Consequently, initial correlations must be built up through an adiabatic switching of the interaction before turning on any external field, a procedure that can be numerically highly expensive. In this work, we extend the NEGF-GKBA to allow for correlated states as initial states. Our scheme makes it possible to efficiently separate the calculation of the initial state from the real-time simulation, thus paving the way for enlarging the class of systems and external drivings accessible by the already successful NEGF-GKBA. We demonstrate the accuracy of the method and its improved performance in a model donor-acceptor dyad driven out of equilibrium by an external laser pulse.
The Hubbard model is a prototype for strongly correlated many-particle systems, including electrons in condensed matter and molecules, as well as for fermions or bosons in optical lattices. While the equilibrium properties of these systems have been studied in detail, the nonequilibrium dynamics following a strong nonperturbative excitation only recently came into the focus of experiments and theory. It is of particular interest how the dynamics depend on the coupling strength and on the particle number and whether there exist universal features in the time evolution. Here, we present results for the dynamics of finite Hubbard clusters based on a self-consistent nonequilibrium Green functions (NEGF) approach invoking the generalized Kadanoff-Baym ansatz (GKBA). We discuss the conserving properties of the GKBA with Hartree-Fock propagators in detail and present a generalized form of the energy conservation criterion of Baym and Kadanoff for NEGF. Furthermore, we demonstrate that the HF-GKBA cures some artifacts of prior two-time NEGF simulations. Besides, this approach substantially speeds up the numerical calculations and thus presents the capability to study comparatively large systems and to extend the analysis to long times allowing for an accurate computation of the excitation spectrum via time propagation. Our data obtained within the second Born approximation compare favorably with exact diagonalization results (available for up to 13 particles) and are expected to have predictive capability for substantially larger systems in the weak-coupling limit.
The time evolution in quantum many-body systems after external excitations is attracting high interest in many fields, including dense plasmas, correlated solids, laser-excited materials, or fermionic and bosonic atoms in optical lattices. The theoretical modeling of these processes is challenging, and the only rigorous quantum-dynamics approach that can treat correlated fermions in two and three dimensions is nonequilibrium Green functions (NEGF). However, NEGF simulations are computationally expensive due to their
T3 scaling with the simulation duration
T. Recently,
T2 scaling was achieved with the generalized Kadanoff-Baym ansatz (GKBA), for the second-order Born (SOA) self energy, which has substantially extended the scope of NEGF simulations. In a recent Letter [Schl\"unzen et al., Phys. Rev. Lett. 124, 076601 (2020).] we demonstrated that GKBA-NEGF simulations can be efficiently mapped onto coupled time-local equations for the single-particle and two-particle Green functions on the time diagonal, hence the method has been called the G1-G2 scheme. This allows one to perform the same simulations with order
T1 scaling, both for SOA and
GW self energies giving rise to a dramatic speedup. Here we present more details on the G1-G2 scheme, including derivations of the basic equations including results for a general basis, for Hubbard systems, and for jellium. Also, we demonstrate how to incorporate initial correlations into the G1-G2 scheme. Further, the derivations are extended to a broader class of self energies, including the
T matrix in the particle-particle and particle-hole channels and the dynamically-screened-ladder approximation. Finally, we demonstrate that, for all self energies, the CPU-time scaling of the G1-G2 scheme with the basis dimension
Nb can be improved compared to our first report: The overhead compared to the original GKBA is not more than an additional factor
Nb, even for Hubbard systems.
The generalized Kadanoff-Baym ansatz (GKBA) is an approximation to the Kadanoff-Baym equations (KBEs) that neglects certain memory effects that contribute to the Green's function at nonequal times. Here we present arguments and numerical results to demonstrate the practical insignificance of the quantities neglected when deriving the GKBA at conditions at which KBE and GKBA are appropriate. We provide a mathematical proof that places a scaling bound on the neglected terms, further reinforcing that these terms are typically small in comparison to terms that are kept in the GKBA. We perform calculations in a range of models, including different system sizes and filling fractions, as well as experimentally relevant nonequilibrium excitations. We find that both the GKBA and KBE capture the dynamics of interacting systems with moderate and even strong interactions well. We explicitly compute terms neglected in the GKBA approximation and show, in the scenarios tested here, that they are orders of magnitude smaller than the terms that are accounted for, i.e., they offer only a small correction when included in the full KBEs.
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].