Time-dependent density-functional theory simulation for electron-ion dynamics in molecules under intense laser pulses

We have developed a simulation method to describe three-dimensional dynamics of electrons and ions in a molecule based on the time-dependent density-functional theory. We solve the time-dependent Kohn-Sham equation for electrons employing the real-space and real-time method, while the ion dynamics are described in classical mechanics by the Ehrenfest method. For an efficient calculation in massively parallel computers, the code is parallelized dividing the spatial grid points. We apply the method to the Coulomb explosion of the H(2)S molecule under an intense and ultrashort laser pulse and investigate the mechanism of the process.