게시일: 2015. 12. 23 오후 1:33:19
We recently published a paper about a novel algorithm for non-adiabatic dynamics to Physical Review Letters. In this paper, we have developed an algorithm based on multiple nuclear trajectories to describe nuclear wave packet splitting and electronic decoherence phenomena in case there is a non-adiabatic coupling between adiabatic potential energy surfaces. You can find the paper in the folloing link.
http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.115.073001