Time-dependent density functional molecular dynamics simulation
نویسندگان
چکیده
We present a scheme to simulate the coupled electron-ion dynamics within the density functional theory. In our scheme, letting the electrons and ions follow the time-dependent Kohn-Sham equation and the Newton equation, respectively, ultrafast dynamics induced by electronic excitation is investigated. We first show approximations made in that simulation to clarify the advantage and limitation of this scheme. Since the simulation is quite numerically unstable, we show techniques to overcome the difficulty. Finally, we present several applications to realistic materials: clusters, surfaces, and defects.
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