Dual transformation for non-born-oppenheimer time-dependent density functional theory

摘要

We developed a dual transformation method that is applicable to multicomponent density functional theory. The model of a multicomponent system is chosen to be H_2~+. The energy and the geometry of the ground state are calculated by using the finite difference method based on multicomponent density functional theory. The results obtained were compared with those obtained from the Born-Oppenheimer approximation and those obtained by exact treatment. The real-time dynamics of H_2~+ are also demonstrated. The results obtained are discussed and compared with the exact solution. The importance of the dynamic correlation effect between nuclei and an electron is clearly shown.