Accelerating Nonequilibrium Green functions simulations: the G1-G2 scheme and beyond

TL;DR

This paper reviews recent advancements in the G1-G2 scheme for Nonequilibrium Green functions simulations, highlighting its ability to significantly reduce computational costs and enable complex many-body system studies.

Contribution

It introduces the G1-G2 scheme that reformulates NEGF calculations into time-local equations, drastically improving computational efficiency for high-level selfenergy approximations.

Findings

G1-G2 scheme reduces NEGF simulation scaling from cubic to linear.

Application to Hubbard clusters, graphene, and ion stopping demonstrates scheme's versatility.

Enables feasible simulations with advanced selfenergy approximations like GW and T-matrix.

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 we have introduced the G1-G2 scheme that exactly reformulates the Kadanoff-Baym ansatz with Hartree-Fock propagators (HF-GKBA) into time-local equations, allowing for a dramatic reduction of the scaling to time-linear scaling [Schluenzen et al., Phys. Rev. Lett. \textbf{124}, 076601 (2020)]. 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 \textbf{101}, 245101 (2020)]. Even the dynamically screened ladder approximation is now feasible [Joost et al., Phys. Rev. B \textbf{105}, 165155 (2022)], and also applications to electron-boson systems were demonstrated. Here we present an overview on recent results that were achieved with the G1--G2 scheme. We discuss problems and open questions and present further ideas how to overcome the current limitations of the scheme.We illustrate the G1--G2 scheme 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.