Time dependent density functional approach to photo-induced dynamics in carbon nanotubes

In this review, I present a method of computing excited-state molecular-dynamics (MD) and an application of this method to photo-induced dynamics in carbon nanotubes. Electron dynamics, based on the time-dependent density functional theory (TDDFT), and classical MD are combined. The classical MD is performed within the Ehrenfest approximation where the Hellman-Feynman forces are adopted in solving the Newton's equation of ions' motion. By performing TDDFT-MD simulations, photo-induced ejection of oxygen impurity and ultra-fast decay of hot carriers in carbon nanotubes are observed. I also discuss the difference between the TDDFT-MD approach and the traditional chemistry approach to the studies of non-adiabatic transitions. Copyright © 2008 American Scientific Publishers. All rights reserved.