Kadanoff-Baym description of Hubbard clusters out of equilibrium: performance of many-body schemes, correlation-induced damping and multiple steady states

TL;DR

This paper evaluates the performance of many-body perturbation theory schemes, especially the T-matrix approximation, in describing out-of-equilibrium Hubbard clusters, revealing correlation-induced damping and multiple steady states.

Contribution

It provides a detailed comparison of MBPT schemes within the Kadanoff-Baym framework for finite systems, highlighting the superiority of the T-matrix approximation and analyzing steady-state behaviors.

Findings

T-matrix approximation outperforms other schemes in all densities.

Correlation-induced damping leads to artificial steady states in finite systems.

Steady states depend on how external fields are switched on, indicating non-uniqueness.

Abstract

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.