First-principles approach to study on electronic and atomic dynamics and excited states of nanostructures

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We clarified the responses of electronic states and the effects on atoms of nano-scale structures under high laser fields or AC fields using advanced techniques based on first-principles electronic structure calculations. The conditions of applied laser parameters for molecular dissociation and surface desorption are determined. Mechanism of photo-induced electric current and Auger recombination processes of excitons in carbon nanotubes (CNTs) are elucidated. Response of CNTs to AC applied voltage is understood by modelling CNTs as an equivalent electric circuit. Finally, electric-current induced forces on atoms of nanostructures are obtained by the nonequilibrium electronic structure calculation methods.