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arXiv:2402.15378 · physica status solidi (b)

Interacting Electrons in a Flat‐Band System within the Generalized Kadanoff–Baym Ansatz

F. Cosco, Riku Tuovinen, Nicola Lo Gullo

Published Mar 19, 2024• 4 citations
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Abstract

In this work, the study of the spectral properties of an open interacting system by solving the generalized Kadanoff‐Baym ansatz (GKBA) master equation for the single‐particle density matrix, namely the time‐diagonal lesser Green's function, is reported. To benchmark its validity, the solution obtained within the GKBA is compared with the solution of the Dyson equation at stationarity. In both approaches, the interaction is treated within the self‐consistent second‐order Born approximation, whereas the GKBA still retains the retarded propagator calculated at the Hartree–Fock (HF) and wideband limit approximation level. The model chosen is that of two leads connected through a central correlated region where particles can interact and utilize the stationary particle current at the boundary of the junction as a probe of the spectral features of the system. The central region is chosen as the simplest model featuring a degenerate ground state with a flat band. The main result is that the solution of the GKBA master equation captures well the spectral feature of such system and specifically the transition from dispersionless to dispersive behavior of the flat band as the interaction is increased. Therefore, the GBKA solution retains the main spectral features of the self‐energy used even when the propagator is at the HF level.

DOI
10.1002/pssb.202300561

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In this work, the study of the spectral properties of an open interacting system by solving the generalized Kadanoff‐Baym ansatz (GKBA) master equation for the single‐particle density matrix, namely the time‐diagonal lesser Green's function, is reported. To benchmark its validity, the solution obtained within the GKBA is compared with the solution of the Dyson equation at stationarity. In both approaches, the interaction is treated within the self‐consistent second‐order Born approximation, whereas the GKBA still retains the retarded propagator calculated at the Hartree–Fock (HF) and wideband limit approximation level. The model chosen is that of two leads connected through a central correlated region where particles can interact and utilize the stationary particle current at the boundary of the junction as a probe of the spectral features of the system. The central region is chosen as the simplest model featuring a degenerate ground state with a flat band. The main result is that the solution of the GKBA master equation captures well the spectral feature of such system and specifically the transition from dispersionless to dispersive behavior of the flat band as the interaction is increased. Therefore, the GBKA solution retains the main spectral features of the self‐energy used even when the propagator is at the HF level.
We investigate the spectral properties of an open interacting system by solving the Generalized Kadanoff-Baym Ansatz (GKBA) master equation for the single-particle density matrix, namely the time-diagonal lesser Green's function. To benchmark its validity, we compare the solution obtained within the GKBA with the solution of the Dyson equation (equivalently the full Kadanoff-Baym equations). In both approaches, we treat the interaction within the self-consistent second-order Born approximation, whereas the GKBA still retains the retarded propagator calculated at the Hartree-Fock level. We consider the case of two leads connected through a central correlated region where particles can interact and exploit the stationary particle current at the boundary of the junction as a probe of the spectral features of the system. In this work, as an example, we take the central region to be a one-dimensional quantum wire and a two-dimensional carbon nanotube and show that the solution of the GKBA master equation well captures their spectral features. Our result demonstrates that, even when the propagator used is at the Hartree-Fock level, the GBKA solution retains the main spectral features of the self-energy used.
We present a systematic comparison of the real-time Dyson expansion (RTDE) with established non-equilibrium Green's function approaches for simulating driven, interacting quantum systems. Focusing on density matrix dynamics, time-off-diagonal Green's functions, and time-resolved photoemission spectra, we benchmark RTDE against fully self-consistent Kadanoff-Baym equation (KBE) calculations, the generalized Kadanoff-Baym ansatz (GKBA), and exact diagonalization for small systems using second order many-body perturbation theory. Using a driven two-band Hubbard model, we show that mean-field single particle density matrix trajectories provide a reliable baseline for RTDE across a broad range of interaction strengths and excited-carrier populations. Further, RTDE accurately captures correlation effects in the Green's functions, including long-lived oscillations and revivals that are strongly suppressed by the overdamping inherent to self-consistent KBE schemes. As a consequence, RTDE resolves rich non-equilibrium spectral structure in time-resolved photoemission, such as interaction- and population-dependent quasiparticle splittings and bandgap renormalization, which are largely washed out in self-consistent approaches, yet are present in the exact solutions. Our results demonstrate that RTDE bridges the gap between mean-field propagation and full two-time KBE simulations, retaining favorable linear scaling while capturing essential dynamical correlations relevant for ultrafast spectroscopy.
ABSTRACT Predicting real‐time dynamics in correlated systems is demanding: exact two‐time Green's function methods are accurate but often too costly, while the Generalized Kadanoff‐Baym Ansatz (GKBA) offers time‐linear propagation at the risk of uncontrolled behavior. We examine when and why GKBA fails in a minimal yet informative setting, the Holstein dimer that describes electron–phonon coupling. Using a conserving, fully self‐consistent electron–phonon self‐energy, we map out parameter regions where GKBA dynamics is stable and where it becomes unstable. We trace the onset of these failures to qualitative changes in the model's ground‐state solutions obtained from the full nonequilibrium Green's function theory, thereby providing practical stability bounds for GKBA time evolution. We further show that coupling the dimer to electronic leads can damp and, in part, cure these instabilities. The results supply simple diagnostics and guidelines for reliable GKBA simulations of electron–phonon dynamics.
Predicting real-time dynamics in correlated systems is demanding: exact two-time Green's function methods are accurate but often too costly, while the Generalized Kadanoff-Baym Ansatz (GKBA) offers time-linear propagation at the risk of uncontrolled behavior. We examine when and why GKBA fails in a minimal yet informative setting, the Holstein dimer that describes electron–phonon coupling. Using a conserving, fully self-consistent electron–phonon self-energy, we map out parameter regions where GKBA dynamics is stable and where it becomes unstable. We trace the onset of these failures to qualitative changes in the model's ground-state solutions obtained from the full nonequilibrium Green's function theory, thereby providing practical stability bounds for GKBA time evolution. We further show that coupling the dimer to electronic leads can damp and, in part, cure these instabilities. The results supply simple diagnostics and guidelines for reliable GKBA simulations of electron–phonon dynamics.
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].
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.