First-principles description for coherent phonon generation in diamond

Shinohara, Yasushi*; Kawashita, Yosuke*; Iwata, Junichi*; Yabana, Kazuhiro*; Otobe, Tomohito; Bertsch, G. F.*

We report a first-principle description for coherent phonon generation in diamond based on the time-dependent density functional theory. The time-dependent Kohn-Sham equation is solved in real-time to calculate the electron dynamics in periodic solid under an ultrashort laser pulse. We find the calculated forces acting on ions are consistent with measurements in selection rule and in dependence on laser intensity.