XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Development of First-Principles Maxwell+TDDFT Multi-Scale Simulator for
Propagation of High-Intensity Laser Pulse
Takeru Sugiyama1,Yasushi Shinohara1,Tomohito Otobe2,Kazuhiro Yabana1,3 and George F. Bertsch4
1Graduate School for Pure and Applied Sciences, University of Tsukuba, Japan
2Center for Computational Sciences, University of Tsukuba, Japan
3Advanced Photon Research Center, Japan Atomic Energy Agency, Japan
4Department of Physics, University of Washington, USA
Interaction between light and matter is described by the Schroedinger and Maxwell equations. The Schroedinger equation describes electron dynamics while the Maxwell equation describes propagation of electromagnetic fields. For ordinary weak light-wave, one can apply the perturbation theory for the Schroedinger equation which decouples two equations with the dielectric function. However, for intensive laser pulses, one cannot separate them because of the nonlinear electron responses to the strong electric field of the laser pulse. Previously, we developed a framework in TDDFT to describe electron dynamics under spatially-uniform time-varying electric field solving the time-dependent Kohn-Sham equation in real-time [1,2]. We now extend it to a first-principles simulator calculating simultaneously the coupled nonlinear dynamics of electrons and electromagnetic field. Since the length-scale is much different between the laser wavelength (μm) and the electron dynamics (nm), we employ two different spatial grids and express the vector potential in the macroscopic grids and the Kohn-Sham orbitals in the microscopic grids. As a preliminary demonstration, we will show our calculation for the one dimensional propagation of electromagnetic field incident on bulk Si.

[1]T. Otobe et al. Phys.Rev.B77,165104(2008)
[2]Y. Shinohara et al. Phys.Rev.B82,155110(2010)





Figure. Laser pulse irradiated on bulk Si surface. The intensity and the frequency of the laser pulse is set to I=51012W/cm2 and ℏw=1.55eV (below calculated band-gap, 2.4eV), respectively. The upper panels show propagation of electromagnetic field. The lower panels show the ground-state electron density (left) and the density change of electrons from that in the ground state at the surface (middle and right).



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