Large Scale Simulations for Carbon Nanotubes Project Representative

Nano carbon materials as nanotube and fullerene have a potential for applications to the advanced industries. For nano carbon materials, it has been recognized that large-scale simulation is a powerful and efficient tool to find and create new functional nano carbon materials. Aiming at conducting the productive simulation for nano-materials, we have developed the large-scale simulation models such as tight-binding molecular dynamic model, ab-initio density functional theory (DFT), and time-dependent DFT model. In this term, by utilizing these models effectively, we have studied various physical properties of nano-carbon and applications such as (1) Novel Functions of Mackay Crystal, (2) Structural relaxation of Nano Diamond, (3) Large-scale Simulation on Electron Conduction in Carbon Nanotubes at Finite Temperature, (4) Application of time-dependent density functional theory for irradiation of strong optical field on nano-carbons. Along these works, we have realized that the Earth Simulator is a very powerful tool for large-scale nano-material simulations.