Real-Time Formulation\nof Atomistic Electromagnetic\nModels for Plasmonics

Investigating nanoplasmonics using time-dependent approaches\npermits\nshedding light on the dynamic optical properties of plasmonic structures,\nwhich are intrinsically connected with their potential applications\nin photochemistry and photoreactivity. This work proposes a real-time\n(RT) extension of our recently developed fully atomistic approaches\nωFQ and ωFQFμ. These methods successfully reproduce\nquantum size effects in metal nanoparticles, including plasmon shifts\nfor both simple and <i>d</i>-metals, even below the quantum\nsize limit. Also, thanks to their atomistic nature and the phenomenological\ninclusion of quantum tunneling effects, they can effectively describe\nthe optical response of subnanometer junctions. By incorporating real-time\ndynamics, the approach provides an efficient framework for studying\nthe time-dependent optical behavior of metal nanostructures, including\nthe decoherence of plasmon excitations.