Abstract Submitted to the    NANOTUBE'04 Conference:

We investigate the ultrafast decay of excited carriers in carbon nanotubes by combining the time-dependent density functional theory (TDDFT) [1], which describes the time evolution of electron states, with classical molecular dynamics (MD) simulations for the ionic motion using the First-Principles Simulation tool for Electron Ion Dynamics (FPSEID) [2]. This theoretical approach addresses both the electron-electron interaction (within TDDFT) and the electron-phonon coupling. We have chosen a (3,3) nanotube as a model system, since its small diameter is expected to cause a strong electron-phonon interaction [3]. If this is indeed the case, the common assumption that electron-electron interaction occurs on a shorter time scale than the electron-phonon interaction [4] should be re-examined. The formidable task to complete this calculation requires unprecedented computer resources, which have been made available on the massively parallel vector supercomputer "Earth Simulator" in Yokohama, Japan.

References

[1] E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
[2] O. Sugino and Y. Miyamoto, Phys. Rev. B 59, 2579 (1999); ibid. 66, 89901(E), (2002).
[3] M. Ichida et al., Physica B 323, 237 (2002).
[4] T. Hertel and G. Moos, Phys. Rev. Lett. 84, 5002 (2000).