Phenomena in nonlinear optics in solids include complex physics arising from coupled nonlinear dynamics of light electromagnetic fields, electrons, and phonons. We have developed a novel multi-scale simulation method to trace coupled dynamics of electromagnetic field in macroscopic scale and that of electrons and atoms in microscopic scale inside the material [1], where the Maxwell equations are solved to describe propagation of the light while first-principles nonadiabatic Ehrenfest molecular dynamics (MD) calculation is performed based on time-dependent density functional theory (TDDFT).<br/>We have applied the method to impulsive stimulated Raman scattering spectroscopy of diamond. Simulations of pump and probe pulse propagations mimicking the experimental measurement process are performed using open source software, SALMON [2], developed in our group. We show detailed dynamical processes of generation of coherent phonon and amplification of Raman scattered wave as well as measured transmission signals.<br/>

Maxwell + TDDFT + MD multi-scale simulation and application to impulsive stimulated Raman scattering spectroscopy

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.