Multiscale coupled Maxwell's equations and polarizable molecular dynamics simulation based on charge response kernel...

Area of Science:

• Computational physics
• Materials science
• Spectroscopy

Background:

• Understanding light-matter interactions in crystalline solids is crucial for spectroscopy and photonics.
• Existing models often struggle to capture the coupled dynamics of electromagnetic waves and molecular motion.
• Electronic polarization significantly influences light-matter interactions in materials.

Purpose of the Study:

• To develop a multi-scale computational scheme for simulating coupled light-matter dynamics in crystalline solids.
• To incorporate electronic polarization effects using a charge response kernel model.
• To enable realistic simulations of spectroscopic experiments by tracing both macroscopic light propagation and microscopic molecular motion.

Main Methods:

• Developed a computational scheme coupling Maxwell's equations with polarizable molecular dynamics.
• Employed a multi-scale model to describe coupled dynamics of light and molecules.
• Utilized a charge response kernel model for electronic polarization.

Main Results:

• Successfully simulated reflection and transmission of visible light in ice.
• Demonstrated accurate modeling of infrared absorption spectra.
• Validated the scheme through stimulated Raman scattering measurements.

Conclusions:

• The developed computational scheme accurately describes coupled light-matter dynamics in crystalline solids.
• The method is applicable to non-resonant light-matter interactions relevant to spectroscopy and photonics.
• This approach provides a powerful tool for mimicking experimental setups and understanding spectroscopic processes.