Large Scale Simulations for Carbon Nanotubes Group Representative

Carbon nanotubes (CNTs) and fullerenes have a lot of potential applications in nanotechnology. In the stream of efforts to exploit these nanoscale materials, the computational simulations have turned out to be powerful and efficient tools. Especially, as the recent trend in technology made it possible to manipulate a further miniaturized structures, required simulations for emerging material become lager and lager. Aiming at realistic simulations for nanomaterials, we have developed a large-scale computation technique utilizing tight-binding molecular dynamic method, ab initio density functional theory (DFT), and timedependent DFT method. We have studied various physical properties of nano-carbon material e.g., Mechanical properties of CNT, transformation of structure of fullerens inside CNT and carrier Lifetime in CNT. During these works, we have realized that the Earth Simulator is very powerful tool for large-scale material simulations.