Simulated ultra-fast phenomena in photo-excited carbon nanotube

Ab-initio simulations to explore photo-induced dynamics in nanotubes are presented. By using the time-dependent density functional theory, simulations of electron-ion dynamics in nanotubes were performed with aid of supercomputers. From the simulation results, efficient methods of detection of structural defects and elimination of oxygen impurities from nanotubes are proposed. Furthermore, hot-carrier decay process and modulation of optical field in nanotubes are analyzed. In this review, the computational scheme and the simulation results are introduced.