Photoinduced Electron Dynamics in Nanostructures

We have developed theoretical methods to calculate photoinduced electron dynamics in nanoclusters. Furthermore, a highly efficient computational program of massively parallel calculations for electron dynamics has been developed to investigate optical response of nanostructures of more than ten-nanometers in size. More specifically, we have achieved electron dynamics simulations with the maximum size of 82,944 nodes (663,552 cores) on the K computer at RIKEN. We have also presented a theoretical method to investigate electrochemical processes on the basis of a finite temperature density functional theory (FT-DFT) approach combined with our recently developed open-boundary cluster model (OCM). In addition, structural and electronic properties of goldthiolate clusters have been elucidated in collaboration with an experimental group.