Real-time time-dependent density functional theory plus the Hubbard U for simulations of electron-atom coupled dynamics

Abstract

We have implemented the Hubbard U potential in the scheme of the real-time real-space time-dependent density functional theory and investigated whether the addition of an external descriptor of electrons correlation can provide improved dynamics in long-range charge-transferring situations or in some correlated problems. We selected a few exemplary phenomena of ultrafast dynamics of the non- equilibrium states of condensed matters. In this talk, we present our results of high speed motion of alkali atoms on metal surface in which the electrons are exchanged between localized defects and metallic bath. The excited state dynamical transition of few-layer graphene into nanometerthick diamond will be also discussed. The implementation details for the Hubbard U potential not only using atomcentered atomic orbitals but, for some particular defect states, using molecular orbitals are also to be presented.