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First-principles calculations based on the density functional theory were applied for understanding/predicting properties of many kinds of materials under the thermal equilibrium conditions. Now a days, a lot of software package of the first-principles simulations are available for many researchers opening a door for material designing coupled with the data science. Meantime, advent of experimental techniques using femtosecond lasers brought us to manipulate materials under non-equilibrium (non-thermal) conditions, while the first-principles calculations cannot cover these phenomena unless direct treatment of electron-ion dynamics on real-time axis is made. (Represented by a schematic.)

By applying the theoretical framework of the time-dependent density functional theory, computational code to treat electron-ion dynamics of condensed matter was developed since 1999, and laser-induced dynamics was studied for many kinds of materials, molecules, graphene, nanotube, surfaces of transition metals. Recently, challenge to understand optical properties and laser-processing mechanisms of diamond related materials has been started.

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