A trajectory-based method of many-body dynamics incorporating quantum effects

I-Yun Hsiao^1*, Yoshiaki Teranishi¹

¹物理所, 國立陽明交通大學, 新竹市, Taiwan

* Presenter:I-Yun Hsiao, email:win820804@gmail.com

Many-body dynamics of molecules has been investigated intensively and widely applied to study the properties of materials and chemical reaction problems. Quantum effects play important roles in describing the behaviors of matter in the atomic scale, e.g., electronic structure, properties of matters, and the chemical reactions. Quantum effects, however, are difficult to deal with especially in the case of many-body dynamics. There are many methods based on wavefunction, such as the mean-field approximation and the multi-channel time-dependent Hartree (MCTDH). If the system is highly correlated, however, those methods cost large computing resources. On the other hand, an approach based on trajectories might be applicable for many-body dynamics, because the dynamics turns to a 1D problem essentially. In order to include the tunneling effect we have to define where the tunneling start and how to calculate tunneling probability. In this talk, we are going to introduce our basic idea of how to include the tunneling and classically forbidden nonadiabatic transition into trajectory based methods.

Keywords: many-body dynamics, tunneling, semiclassical treatment