Electron dynamics in a two‐sites Hubbard model is studied using the nonequilibrium Green's function approach. The study is motivated by the empirical observation that a full solution of the integro‐differential Kadanoff–Baym equation (KBE) is more stable and often accompanied by artificial damping [Marc Puig von Friesen, C. Verdozzi, and C.‐O. Almbladh (2009)] than its time‐linear reformulations relying on the generalized Kadanoff–Baym ansatz (GKBA). Additionally, for conserving theories, numerical simulations suggest that KBE produces natural occupations bounded by one and zero in agreement with the Pauli exclusion principle, whereas, in some regimes, GKBA‐based theories violate this principle. As the first step for understanding these issues, the electron dynamics arising in the adiabatic switching scenario is studied. Many‐body approximations are classified according to the channel of the Bethe–Salpeter equation in which electronic correlations are explicitly treated. They give rise to the so‐called second Born, T‐matrix, and GW approximations. In each of these cases, the model is reduced to a system of ordinary differential equations, which resemble equations of motion for a driven harmonic oscillator with time‐dependent frequencies. A more complete treatment of electronic correlations is achieved by combining different correlation channels, with parquet theory serving as a starting point.
Abstract We apply a computationally efficient approach to study the time- and energy-resolved spectral properties of a two-site Hubbard model using the nonequilibrium Green’s function formalism. By employing the iterative generalized Kadanoff-Baym ansatz ( i GKBA) within a time-linear framework, we avoid the computational cost of solving the full two-time Kadanoff-Baym equations. Spectral information is extracted by coupling the system to multiple narrow-band leads, establishing a direct analogy to photoemission experiments. Our results reveal correlation-induced shifts and broadening of spectral features, along with a suppression of transient current oscillations. This approach provides a promising avenue for analyzing correlated electron dynamics in open quantum systems.
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.
We present in detail a method we recently introduced (PRL. 103, 176404 (2009)) to describe finite systems in and out of equilibrium, where the evolution in time is performed via the Kadanoff-Baym Equations (KBE) within Many-Body Perturbation Theory (MBPT). The main property we analyze is the time-dependent density. We also study is the exchange-correlation potential of TDDFT, obtained via reverse engineering from the time-dependent density. Our systems consist of small, strongly correlated clusters, described by a Hubbard Hamiltonian within the Hartree-Fock, second Born, GW and T-matrix approximations. We compare the results from the KBE dynamics to those from exact numerical solutions. The outcome of our comparisons is that, among the many-body schemes considered, the T-matrix approximation is overall superior at all electron densities. Such comparisons permit a general assessment of the whole idea of applying MBPT, in the KBE sense, to finite systems. A striking outcome of our analysis is that when the system evolves under a strong external field, the KBE develop a steady-state solution as a consequence of a correlation-induced damping. This damping is present both in isolated (finite) systems, where it is purely artificial, as well as in clusters contacted to (infinite) macroscopic leads. To illustrate this point we present selected results for a system coupled to contacts within the T-matrix and second Born approximation. The extensive characterization we performed indicates that this behavior is present whenever approximate self energies, based upon infinite partial summations, are used. A second important result is that, for isolated clusters, the steady state reached is not unique but depends on how one switches on the external field. This may also true for clusters connected to leads.
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 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].