Classical electronic and molecular dynamics simulation for optical response of metal system

Area of Science:

• Computational Physics
• Materials Science
• Physical Chemistry

Background:

• Describing the optical response of metals requires sophisticated simulation techniques.
• Existing methods may not fully capture the interplay between electronic dynamics and atomic structure.

Purpose of the Study:

• To develop an extended molecular dynamics simulation incorporating classical free electron dynamics.
• To enable accurate simulation of metal optical properties under electric fields.

Main Methods:

• Developed a force-field model integrating classical free electron dynamics.
• Simulated dynamical atomic charges interacting with electric fields and other particles.
• Ensured energy conservation within the simulation framework.

Main Results:

• Accurately reproduced classical image potential and bulk metal dielectric functions.
• Calculated metal nanoparticle absorption spectra, observing solvent effects.
• Simulated plasmon resonant excitation and subsequent energy relaxation in metal nanoparticles.

Conclusions:

• The developed simulation method accurately models metal optical responses.
• This approach extends force-field based molecular dynamics for optical applications.
• Opens new avenues for simulating light-matter interactions in materials.