(A) Real time propagation TDDFT for photoexcitation induced electron-nucleus dynamics
Using a formalism based on the real-time propagation time-dependent density functional theory (RTP-TDDFT), we have investigated the mechanisms of the photoinduced structural transformations of molecular systems on the femtosecond scale. We have shown for the first time that the RTP-TDDFT formalism can well reproduce the vibration frequencies in the excited state. This indicates the adequate accuracy of our method based on RTP-TDDFT for the shape of the excited-state PES, which is crucial for study on excited states dynamics. (Collaboration with N. Oyama, T. Ohno, Y. Miyamoto : Y. Tateyama et al., J. Chem. Phys. 124, 124507 (2006).)
(B) Linear-response TDDFT for excitation in condensed systems
We're doing researches using the linear response formalism of TDDFT to calculate the excited states and the absorption spectra in condensed systems.(Collaboration with L. Bernasconi, M. Sprik, T. Otsuka.)