| Autor: |
Honet, Antoine, Henrard, Luc, Meunier, Vincent |
| Rok vydání: |
2020 |
| Předmět: |
|
| Zdroj: |
Carbon Trends, 4, 100073 (2021) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1016/j.cartre.2021.100073 |
| Popis: |
A computationally efficient Green's function approach is developed to evaluate the optical properties of nanostructures using a GW formalism applied on top of a tight-binding and mean-field Hubbard model. 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. Such description of the electron-electron correlation yields data that are in significantly improved agreement with experiments performed on 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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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