Calculation of Electron Transfer Rates Using Mixed Quantum Classical Approaches: Nonadiabatic Limit

• 作 者: WeiweiXie;ShumingBai;LiliZhu;QiangShi;
• 机 构: Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of
• 出 处: International Conference on Theoretical and High Performance
• 发表日期: 2013年期

　　We investigate the applicability of the Ehrenfest and surface hopping methods to calculate electron transfer rates using the spin-boson model with different parameters.Rate constants are obtained from short time dynamics performed in both the diabatic and adiabatic basis sets.Numerical results and theoretical analysis show that these two methods can be reasonably accurate in the nonadiabatic limit, by staying close to an approximate Fermis golden rule.