Revising the performance of the Landau–Zener surface hopping on some typical one-dimensional nonadiabatic models

Abstract

We implement the Landau–Zener surface hopping (LZSH) method to study the nonadiabatic dynamics of some typical one-dimensional (1D) models, including well-tested Tully's models. For models like the original linear avoided crossing model used to derive the LZ formula, the LZSH method can provide very accurate results compared with full quantum calculations and fewest-switches surface hopping (FSSH) simulations. For the Tully's single avoided crossing model, the LZSH method can only present us semi-quantitative results. And for Tully's dual avoided crossing model, the LZSH fails to capture the quantum interference effect. Furthermore, the LZSH shows a better performance for a three-state model compared with FSSH due to no coherence when the nuclear momentum is small. The simulation results show us the performance of LZSH method depends on the shape of adiabatic potential energy surface, which deepens our understanding of nonadiabatic dynamics for some typical 1D models and provides solid basics for further developing new methods based on the LZ formula.