Authors: S. Tejima, S. Berber , K. Minami, N. Jimbo, H. Namamura, Y. Kanada and D. Tomanek
Affilation: Research Organization for Information Science & Technology, Japan
Pages: 102 - 105
Keywords: massively parallel simulation, carbon nanotube
Carbon nanotubes and fullerene have a lot of applicability for industries as nanotechnology. In order to extend its applicability, the computational simulation would be powerful and effective tools for finding and creating new materials and novel functions of nano-compex systems. Thus, a large-scale simulation has been carried out by ab initio molecular dynamics model and massively parallel computers. Along the_recursion technique in the one-electron Green’s function of tight-binding Hamiltonian, the parallelized and vectorized software has developed with high speed processing and fine resolution. The program has a couple of parallel procedures, one is the electronic structures at each atom, which are calculated independently on individual processors. The other is the mapping of inter atomic distance to find the interacting atoms within cut-off radius. The simulations were conducted by using scalar parallel and pseudo-vector type computers, SR8000 (HITACHI). The parallel simulation for the peapod finished within 3 hours through only 128 CPUs, comparing with conventional ones taking 4 months through 1 CPU. As further advancements, the thermal conductivity on carbon nanotube and the joint stabilities of super-diamond structure from carbon nanotubes have been in progress by using the world fastest and powerful massively parallel and vector super-computer, the Earth Simulator.