Real time TDDFT simulation of fast responses of condensed matters beyond Born-Oppenheimer approximation

Abstract

We have developed the real-time evolution package of the time-dependent density fuctional theory, in which Kohn-Sham orbitals evolve along with self-consistent evolution of density and Hamiltonian, and the Hubbard U potential is incorporated as an explicit descriptor of the electrons correlation. This method can be applied to the study of ultrafast dynamics of the non-equilibrium states of condensed matters in femtosecond range. As example studies, we present the high speed motion onf alkali atoms on metal surface and the exchange of electron between localized defects and metallic bath. The real-time dynamics along the trasition of few-layer graphene into nanometerthick diamond will be discussed. We also present the role phonon on the meral-insularor phase trasition of transition-metal oxide bulk structures.