Comparison between scattering-states numerical renormalization group and the Kadanoff-Baym-Keldysh approach to quantum transport: Crossover from weak to strong correlations
The quantum transport through nanoscale junctions is governed by the charging energy $U$ of the device. We employ the recently developed scattering-states numerical renormalization group approach to open quantum systems to study nonequilibrium Green functions and current-voltage characteristics of such junctions for small and intermediate values of $U$. The reliability of the approach is established by the excellent agreement with diagrammatic Kadanoff-Baym-Keldysh results at small values of the $U$. We demonstrate the limits of the diagrammatic approaches at intermediate Coulomb repulsion. These approaches predict two different low-energy scale for magnetic and charge fluctuations in zero bias while the numerical renormalization group approach correctly yields only one single, universal scale. At large voltages and intermediate values of the Coulomb repulsion the self-consistent second Born as well as the GW approximation reproduce the SNRG spectral functions quite well for a symmetric junctions, while for the asymmetric model the voltage-dependent redistribution of spectral weight differs significantly. The second-order perturbation theory does not capture the correct single-particle dynamics at large bias and violates current conservation for asymmetric junctions.
We investigate out-of-equilibrium dynamics in an excitonic insulator (EI) with a finite momentum pairing perturbed by a laser-pulse excitation and a sudden coupling to fermionic baths. The transient dynamics of the excitonic order parameter is resolved using the full nonequilibrium Green's function approach and the generalized Kadanoff-Baym ansatz (GKBA) within the second-Born approximation. The comparison between the two approaches after a laser pulse excitation shows a good agreement in the weak and the intermediate photo-doping regime. In contrast, the laser-pulse dynamics resolved by the G…
A fast time propagation method for nonequilibrium Green's functions based on the generalized Kadanoff--Baym Ansatz (GKBA) is applied to a lattice system with a symmetry-broken equilibrium phase, namely an excitonic insulator. The adiabatic preparation of a correlated symmetry-broken initial state from a Hartree--Fock wave function within GKBA is assessed by comparing with a solution of the imaginary-time Dyson equation. We find that it is possible to reach a symmetry-broken correlated initial state with nonzero excitonic order parameter by the adiabatic switching procedure. We discuss under wh…
In a recent Rapid Communication [A. Stan, Phys. Rev. B \textbf{93}, 041103(R) (2016)], the reliability of the Keldysh--Kadanoff--Baym equations (KBE) using correlated selfenergy approximations applied to linear and nonlinear response has been questioned. In particular, the existence of a universal attractor has been predicted that would drive the dynamics of any correlated system towards an unphysical homogeneous density distribution regardless of the system type, the interaction and the many-body approximation. Moreover, it was conjectured that even the mean-field dynamics would be damped. He…
Within the non-equilibrium 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 {\em 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, …
The Keldysh formalism for nonequilibrium Green's functions is a powerful theoretical framework for the description of the electronic structure, spectroscopy, and dynamics of strongly correlated systems. However, the underlying Kadanoff-Baym equations (KBE) for the two-time Keldysh Green's functions involve a memory kernel which results in a high computational cost for long simulation times $t_\text{max}$, with a cubic scaling of the computation time with $t_\text{max}$. Truncation of the memory kernel can reduce the computational cost to linear scaling with $t_\text{max}$, but the required mem…
Stability and complexity of global iterative solvers for the Kadanoff-Baym equations
Jožef Stefan Institute（约瑟夫·斯特凡研究所）；Department of Physics, Faculty of Mathematics and Physics, University of Ljubljana（卢布尔雅那大学数学与物理学院物理系）；Center for Computational Quantum Physics, Flatiron Institute（平顿研究所计算量子物理中心）；Center for Computational Mathematics, Flatiron Institute（平顿研究所计算数学中心）
A time-stepping scheme with adaptivity in both the step size and the integration order is presented in the context of non-equilibrium dynamics described via Kadanoff-Baym equations. The accuracy and effectiveness of the algorithm are analysed by obtaining numerical solutions of exactly solvable models. We find a significant reduction in the number of time-steps compared to fixed-step methods. Due to the at least quadratic scaling of Kadanoff-Baym equations, reducing the amount of steps can dramatically increase the accessible integration time, opening the door for the study of long-time dynami…
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 cons…
Kadanoff-Baym description of Hubbard clusters out of equilibrium: performance of many-body schemes, correlation-induced damping and multiple steady states
We present a full ab-inito description of the coupled out-of-equilibrium dynamics of photons, phonons, and electrons. In the present approach the quantised nature of the electromagnetic field as well as of the nuclear oscillations is fully taken into account. The result is a set of integro-differential equations, written on the Keldysh contour, for the Green's functions of electrons, phonons, and photons where the different kind of interactions are merged together. We then concentrate on the electronic dynamics in order to reduce the problem to a computationally feasible approach. By using the…
The generalized Kadanoff-Baym ansatz (GKBA) offers a computationally inexpensive approach to simulate out-of-equilibrium quantum systems within the framework of nonequilibrium Green's functions. For finite systems the limitation of neglecting initial correlations in the conventional GKBA approach has recently been overcome [Phys. Rev. B 98, 115148 (2018)]. However, in the context of quantum transport the contacted nature of the initial state, i.e., a junction connected to bulk leads, requires a further extension of the GKBA approach. In this work, we lay down a GKBA scheme which includes initi…
Recent experiments access the time-resolved photoelectron signal originating from plasmon satellites in correlated materials and address their build-up and decay in real time. Motivated by these developments, we present the Kadanoff-Baym formalism for the nonequilibrium time evolution of interacting fermions and bosons. In contrast to the fermionic case the bosons are described by second-order differential equations. Solution of the bosonic Kadanoff-Baym equations - which is the central ingredient of this work - requires substantial modification of the usual two-times electronic propagation sc…
Potential non-relativistic Quantum Electrodynamics and the Keldysh-Schwinger formalism is used to derive Kadanoff-Baym-like equations for two-body field correlators. These cover the out-off-equilibrium dynamics and spectrum of heavy particle-antiparticle pairs under ultra-soft transitions inside a plasma background, whose temperature is much smaller compared to the typical relative pair momentum. It is shown that the dynamical equation for the pair phase-space distribution function, containing recombination and dissociation via the electric dipole interactions, is consistent with the previous …
