The new paper from Piero Lafiosca, Tommaso Giovannini, Michele Benzi, and Chiara Cappelli has just been published in the Journal of Physical Chemistry C, with the title “Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures” https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c04716.
In this work, we report on a new formalism of the classical fully atomistic ωFQ approach. In particular, this new computationally fast formulation has allowed us to investigate the performances of different state-of-the-art numerical techniques to solve the ωFQ equations for different plasmonic structures. Our interest has been focused both on metal nanoparticles and graphene-like nanostructures. The computational advantages obtained by this new formulation allowed for the treatment of systems composed of roughly 1 million atoms and characterized by structural defects.
Thus, ωFQ appears to have high potentialities to describe surface-enhanced spectroscopies, either based on graphene-based substrates or metal nano-particles.