Accelerating Nonequilibrium Green Functions Simulations: The G1–G2 Scheme and Beyond

Abstract

The theory of nonequilibrium Green functions (NEGF) has seen a rapid development over the recent three decades. Applications include diverse correlated many‐body systems in and out of equilibrium. Very good agreement with experiments and available exact theoretical results could be demonstrated if the proper selfenergy approximations were used. However, full two‐time NEGF simulations are computationally costly, as they suffer from a cubic scaling of the computation time with the simulation duration. Recently the G1–G2 scheme that exactly reformulates the generalized Kadanoff–Baym ansatz with Hartree–Fock propagators (HF‐GKBA) into time‐local equations is introduced, which achieves time‐linear scaling and allows for a dramatic speedup and extension of the simulations (Schluenzen et al. Phys. Rev. Lett. 2020, 124, 076601). Remarkably, this scaling is achieved quickly, and also for high‐level selfenergies, including the nonequilibrium GW and T‐matrix approximations (Joost et al. Phys. Rev. B 2020, 101, 245101). Even the dynamically screened ladder approximation is now feasible (Joost et al. Phys. Rev. B 2022, 105, 165155), and also applications to electron‐boson systems are demonstrated. Herein, an overview on recent results that are achieved with the G1–G2 scheme is presented. Problems and open questions are discussed and further ideas of how to overcome the current limitations of the scheme and present are presented. The G1–G2 scheme is illustrated by presenting applying it to the excitation dynamics of Hubbard clusters, to optical excitation of graphene, and to charge transfer during stopping of ions by correlated materials.