Classical electronic and molecular dynamics simulation for optical response of metal system
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TL;DR: In this article, an extended molecular dynamics simulation that incorporates classical free electron dynamics in the framework of the force-field model has been developed to describe the optical response of metal materials under the visible light electric field.
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Abstract: An extended molecular dynamics simulation that incorporates classical free electron dynamics in the framework of the force-field model has been developed to enable us to describe the optical response of metal materials under the visible light electric field. In the simulation, dynamical atomic point charges follow equations of motion of classical free electrons that include Coulomb interactions with the oscillating field and surrounding atomic sites and collision effects from nearby electrons and ions. This scheme allows us to simulate an interacting system of metals with molecules using an ordinary polarizable force-field and preserves energy conservation in the case without applying an external electric field. As the first applications, we show that the presented simulation accurately reproduces (i) the classical image potential in a metal–charge interaction system and (ii) the dielectric function of bulk metal. We also demonstrate (iii) calculations of absorption spectra of metal nano-particles with and without a water solvent at room temperature, showing reasonable red-shift by the solvent effect, and (iv) plasmon resonant excitation of the metal nano-particle in solution under the visible light pulse and succeeding energy relaxation of the absorbed light energy from electrons to atoms on the metal and to the water solvent. Our attempt thus opens the possibility to expand the force-field based molecular dynamics simulation to an alternative tool for optical-related fields.
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Citations
Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures?
Tommaso Giovannini,Luca Bonatti,Piero Lafiosca,Luca Nicoli,Matteo Castagnola,Pablo Grobas Illobre,Stefano Corni,Chiara Cappelli +7 more
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Computational Analyses of Plasmonics of a Silver Nanoparticle in a Vacuum and in a Water Solution by Classical Electronic and Molecular Dynamics Simulations.
TL;DR: Yamada et al. as discussed by the authors presented 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.
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Time-dependent Kohn−Sham electron dynamics coupled with nonequilibrium plasmonic response via atomistic electromagnetic model
Xunkun Huang,Wenshu Zhang,WanZhen Liang +2 more
TL;DR: Time-dependent Kohn−Sham electron dynamics coupled with nonequilibrium plasmonic response via atomistic electromagnetic model accurately simulates plasmon-mediated molecular photophysical and photochemical behaviors by combining real-time time-dependent density functional theory (RT-TDDFT) with the time-domain frequency dependent fluctuating charge (TD-ωFQ) model.
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Molecular Simulation Study of Surface-Enhanced Raman Scattering of Liquid Water.
Atsushi Yamada
TL;DR: Surface-enhanced Raman scattering of liquid water is examined using a classical electronic and molecular dynamics simulation method. Plasmon resonance effects of a silver nanoparticle enhance the signal of the solution system.
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