2011 Volume 80 Issue 7 Pages 598-601
By performing the first-principles simulation based on the time-dependent density functional theory, the structural change of a nano-carbon material using a Femtosecond laser has been proposed. The exfoliation of graphene from graphite with pulse widths of 10 fs and 45 fs, and the disintegration of molecules encapsulated by nanotubes with a pulse width of less than 5 fs are expected, and experimental examinations are required. This numerical simulation for current purpose needs to compute time-evolution of electron wave functions as well as molecular dynamics of ions. Although such simulation has hard task of computation, it is available by using the Earth Simulator with fast processors suitable for the parallel computation.
