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

Antoine HONET, Luc Henrard, Vincent Meunier

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Résumé

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.
langue originaleAnglais
Numéro d'article100073
journalCarbon Trends
Volume4
Date de mise en ligne précoce17 juin 2021
Les DOIs
Etat de la publicationPublié - juil. 2021

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