Parquet approximation for molecules: Spectrum and optical conductivity of the Pariser-Parr-Pople model

P. Pudleiner, P. Thunström, A. Valli, A. Kauch, G. Li, K. Held

Research output: Contribution to journalArticle

Abstract

We study a simple model system for the conjugated π bonds in benzene, the Pariser-Parr-Pople (PPP) model, within the parquet approximation (PA), exemplifying the prospects of the PA for molecules. Advantages of the PA are its polynomial scaling with the number of orbitals, and the natural calculation of one- and two-particle spectral functions as well as of response and correlation functions. We find large differences in the electronic correlations in the PPP model compared to a Hubbard model with only local interactions. The quasiparticle renormalization (or mass enhancement) is much weaker in the PPP than in the Hubbard model, but the static part of the self-energy enhances the band gap of the former. Furthermore, the vertex corrections to the optical conductivity are much more important in the PPP model. Because nonlocal interactions strongly alter the self-energy, we conclude that the PA is more suitable for calculating conjugated π bonds in molecules than single site dynamical mean-field theory.

Original languageEnglish
Article number125111
JournalPhysical Review B
Volume99
Issue number12
DOIs
Publication statusPublished - 11 Mar 2019

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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