Femtosecond electron-ion dynamics in excited nano-materials: Real-time propagation based on the time-dependent density functional theory

In this article, I describe a method to perform molecular dynamics simulation under electronic excitation within a framework of the time-dependent density functional theory and the Ehrenfest approximation. I present computational procedure and its application to carrier dynamics in carbon nanotubes. The difficulty in dealing with non-adiabatic transition within a scheme of the density functional theory is also discussed. (c) 2007 WLLEY-VCH Verlag GmbH & Co. KGaA, Weinheim.