Establishment of time-dependent density functional theory approach for photo-excited electron-nuclear dynamics in condensed-matters.

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We have developed following theoretical methods and/or computational techniques for the analysis of photo-excited electron and nucleus dynamics, which is a key process of photo-excited nano, energy and environmental phenomena, on the basis of time-dependent density functional theory (TDDFT) : (1) introduction of spin polarisation for the TDDFT real-time propagation scheme, (2) development of the calculation theory of non-adiabatic coupling constant based on the TDDFT linear-response regime, (3) evaluation of TDDFT modified linear-response scheme for charge-transfer excitation, (4) introduction of electric field in the TDDFT real-time propagation scheme.