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

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|January 22, 2021
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Summary
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A new computational method simulates light-matter interactions in solids, enabling detailed studies of molecular dynamics in spectroscopy and photonics. This approach models both light propagation and atomic motion for realistic experimental simulations.

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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.