Mitsuharo Uemoto - TDDFT+Maxwell multiscale method for lightpropagation calculation in semiconducting media

The first principle time-depend density functional theory (TDDFT) calculation has been
a powerful tool to simulate the light-matter interaction in quantum mechanical level
and widely used to determine microscopic optical properties (e.g., the oscillator
strength and hyperpolarizability) of the molecule or solid. However, the ordinary
TDDFT have not applied for the macroscopic optical problem (e.g.,light propagation
and penetration and scattering in the bulk media). In this study, a multiscale
simulation method, which combines the TDDFT and electromagnetics (EM)
calculation, has been worked out. In our approach, the microscopic electron dynamics
is provided by the TDDFT, and the macroscopic light propagation is provided by
finite-difference-time-domain (FDTD)-like EM method. In the presentation, we show
applications of this method to the 1D/2D propagations of femtosecond laser pulses
through a thin layer crystals.The computation is performed by the open source TDDFT
code SALMON [1] developed by our group.In this time, I will introduce the recent
calculations in our investigation.

[1] Scalable Ab-initio Light-Matter simulator for Optics and
Nanoscience (SALMON) http://salmon-tddft.jp/