Semi-empirical many-body formalism of optical absorption in nanosystems and molecules

Antoine HONET, Luc Henrard, Vincent Meunier

Research output: Contribution to journalArticlepeer-review

Abstract

A computationally efficient Green’s function approach is developed to evaluate the optical properties of nanostructures within a semi-empirical Hubbard model. A GW formalism is applied on top of a tight-binding and mean-field approach. The use of the GW approximation includes key parts of the many-body physics that govern the optical response of nanostructures and molecules subjected to an external electromagnetic field and that is not included in the mean-field approximation. Such description of the electron-electron correlation yields computed spectra that compare significantly better with experiment for a subset of polycyclic aromatic hydrocarbons (PAHs) considered for illustrative purpose. More generally, the method is applicable to any structure whose electronic properties can be described in first approximation within a mean-field approach and is amenable for high-throughput studies aimed at screening materials with desired optical properties.
Original languageEnglish
Article number100073
JournalCarbon Trends
Volume4
Early online date17 Jun 2021
DOIs
Publication statusPublished - Jul 2021

Keywords

  • GW approximation
  • Hubbard model
  • Nano-graphene
  • Optical absorption
  • PAH
  • Plasmons
  • Quantum plasmonics
  • RPA
  • Tight-binding

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