Asymptotic analysis of diabatic surface hopping algorithm in the adiabatic and non-adiabatic limits

  title={Asymptotic analysis of diabatic surface hopping algorithm in the adiabatic and non-adiabatic limits},
  author={Zhenning Cai and Di Fang and Jianfeng Lu},
A BSTRACT . Surface hoppingalgorithms,as an importantclass ofquantumdynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation,which can break down in the presence of ill-defined adiabatic potential energy surfaces (PESs) and adiabatic coupling term. Another issue of surface hopping algorithms is the difficulty in capturing the correct scaling of the transition rate in the Marcus (weak-coupling/non-adiabatic) regime. Though the first issue… 
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