Projets par an
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 originale | Anglais |
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Numéro d'article | 100073 |
journal | Carbon Trends |
Volume | 4 |
Date de mise en ligne précoce | 17 juin 2021 |
Les DOIs | |
Etat de la publication | Publié - juil. 2021 |
Financement
Bailleurs de fonds | Numéro du bailleur de fonds |
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Francqui Foundation | |
Fonds de la Recherche Scientifique F.R.S.-FNRS | 2.5020.11 |
Fonds de la Recherche Scientifique F.R.S.-FNRS |
Empreinte digitale
Examiner les sujets de recherche de « Semi-empirical many-body formalism of optical absorption in nanosystems and molecules ». Ensemble, ils forment une empreinte digitale unique.Projets
- 2 Terminé
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ACTOP-NOMENA: Modification active des propriétés optiques des nano-particules nonmetalliques
HONET, A. (Responsable du Projet) & Henrard, L. (Promoteur)
1/10/21 → 30/09/23
Projet: Recherche
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CÉCI – Consortium des Équipements de Calcul Intensif
CHAMPAGNE, B. (Responsable du Projet), Lazzaroni, R. (Responsable du Projet), Geuzaine , C. (Co-investigateur), Chatelain, P. (Co-investigateur) & Knaepen, B. (Co-investigateur)
1/01/18 → 31/12/22
Projet: Recherche
Équipement
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Plateforme Technologique Calcul Intensif
Champagne, B. (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique