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Many applications in plasmonics are related to the coupling between metallic nanoparticles (MNPs) or between an emitter and a MNP. The theoretical analysis of such a coupling is thus of fundamental importance to analyze the plasmonic behavior and to design new systems. While classical methods neglect quantum and spill-out effects, time-dependent density functional theory (TD-DFT) considers all of them and with Kohn–Sham orbitals delocalized over the whole system. Thus, within TD-DFT, no definite separation of the subsystems (the single MNP or the emitter) and their couplings is directly available. This important feature is obtained here using the subsystem formulation of TD-DFT, which has been originally developed in the context of weakly interacting organic molecules. In subsystem TD-DFT, interacting MNPs are treated independently, thus allowing us to compute the plasmon couplings directly from the …
American Chemical Society
Publication date: 
17 Aug 2021

Giulia Giannone, Szymon Śmiga, Stefania D’Agostino, Eduardo Fabiano, Fabio Della Sala

Biblio References: 
Volume: 125 Issue: 33 Pages: 7246-7259
The Journal of Physical Chemistry A