English

Exploring new exchange-correlation kernels in the Bethe-Salpeter equation: a study of the asymmetric Hubbard dimer

Chemical Physics 2023-02-15 v1 Materials Science Strongly Correlated Electrons

Abstract

The Bethe-Salpeter equation (BSE) is the key equation in many-body perturbation theory based on Green's functions to access response properties. Within the GWGW approximation to the exchange-correlation kernel, the BSE has been successfully applied to several finite and infinite systems. However, it also shows some failures, such as underestimated triplet excitation energies, lack of double excitations, ground-state energy instabilities in the dissociation limit, etc. In this work, we study the performance of the BSE within the GWGW approximation as well as the TT-matrix approximation for the excitation energies of the exactly solvable asymmetric Hubbard dimer. This model allows one to study various correlation regimes by varying the on-site Coulomb interaction UU as well as the degree of the asymmetry of the system by varying the difference of potential Δv\Delta v between the two sites. We show that, overall, the GWGW approximation gives more accurate excitation energies than GTGT over a wide range of UU and Δv\Delta v. However, the strongly-correlated (i.e., large UU) regime still remains a challenge.

Keywords

Cite

@article{arxiv.2302.06679,
  title  = {Exploring new exchange-correlation kernels in the Bethe-Salpeter equation: a study of the asymmetric Hubbard dimer},
  author = {Roberto Orlando and Pina Romaniello and Pierre-François Loos},
  journal= {arXiv preprint arXiv:2302.06679},
  year   = {2023}
}

Comments

11 pages, 9 figures