Computational Analyses of Plasmonics of a Silver Nanoparticle in a Vacuum and in a Water Solution by Classical Electronic and Molecular Dynamics Simulations

We present basic optical responses of a silver nanoparticle (Ag309) in a vacuum and a water solution obtained by classical electronic and molecular dynamics (CEMD) calculations, where the CEMD is our previously developed force-field based molecular dynamics simulation method that incorporates the classical equation of motion for free electrons in metal and an interaction with the applied oscillating electric field (Yamada, A. J. Chem. Phys. 2021, 155, 174118)). The present work is the follow-up of the previous study. Calculated absorption spectra in the visible region with various conditions are reported together with parameter determination for realistic analyses as well as the verification of the method. Time-domain optical responses of Ag309 in water solvent are as well analyzed in terms of the plasmon resonance excitation under a subpicosecond light pulse and its thermal relaxation.