Ground and excited-state properties of the extended Hubbard dimer from the multichannel Dyson equation

TL;DR

This paper introduces a multichannel Dyson equation approach that improves the accuracy of predicting ground- and excited-state properties of the extended Hubbard dimer, outperforming traditional methods like GW and second Born.

Contribution

The paper presents the multichannel Dyson equation as a novel method that better captures quasiparticles and satellites simultaneously, demonstrated on an exactly solvable Hubbard dimer model.

Findings

Accurately predicts ground-state energy and HOMO-LUMO gap in dissociation limit.

Outperforms GW and second Born approximations in spectral function calculations.

Provides very good results for potential energy surfaces and spectral properties.

Abstract

We have recently presented the multichannel Dyson equation as an alternative to the standard single-channel Dyson equation. While the latter involves a single many-body Green's function, the former uses a multichannel Green's function in which two or more many-body Green's functions are coupled. Quasiparticles and satellites are thus naturally treated on equal footing in the multichannel Dyson equation. To assess the accuracy of our approach we apply it here to the ground- and excited-state properties of the extended Hubbard dimer, an exactly solvable model for $H_2$. In particular, we focus on the potential energy surface as well as the corresponding spectral functions and HOMO-LUMO gaps, which are well-known challenges for many-body approximations such as second Born and $GW$. We show that the multichannel Dyson equation gives overall very good results for all properties considered and outperforms both $GW$ and second Born. In particular, the multichannel Dyson equation yields the correct ground-state energy and HOMO-LUMO gap in the dissociation limit contrary to $GW$.