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Bingyang Xiao, Jiabo Xu, Linjun Wang. New Energy-Based Decoherence Correction Approaches for Trajectory Surface Hopping[J]. Chinese Journal of Chemical Physics .
Citation: Bingyang Xiao, Jiabo Xu, Linjun Wang. New Energy-Based Decoherence Correction Approaches for Trajectory Surface Hopping[J]. Chinese Journal of Chemical Physics .

New Energy-Based Decoherence Correction Approaches for Trajectory Surface Hopping

  • Received Date: 2020-06-16
  • Accepted Date: 2020-07-18
  • Rev Recd Date: 2020-07-16
  • Available Online: 2020-07-31
  • Inspired by the branching corrected surface hopping (BCSH) method [J. Xu and L. Wang, J. Chem. Phys. 150, 164101 (2019)], we present two new decoherence time formulas for trajectory surface hopping. Both the proposed linear and exponential formulas characterize the decoherence time as functions of the energy difference between adiabatic states and correctly capture the decoherence effect due to wave packet reflection as predicted by BCSH. The relevant parameters are trained in a series of 200 diverse models with different initial nuclear momenta and the exact quantum solutions are utilized as references. As demonstrated in the three standard Tully models, the two new approaches exhibit significantly higher reliability than the widely used counterpart algorithm while holding the appealing efficiency, thus promising for nonadiabatic dynamics simulations of general systems.
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通讯作者: 陈斌, bchen63@163.com
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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New Energy-Based Decoherence Correction Approaches for Trajectory Surface Hopping

Abstract: Inspired by the branching corrected surface hopping (BCSH) method [J. Xu and L. Wang, J. Chem. Phys. 150, 164101 (2019)], we present two new decoherence time formulas for trajectory surface hopping. Both the proposed linear and exponential formulas characterize the decoherence time as functions of the energy difference between adiabatic states and correctly capture the decoherence effect due to wave packet reflection as predicted by BCSH. The relevant parameters are trained in a series of 200 diverse models with different initial nuclear momenta and the exact quantum solutions are utilized as references. As demonstrated in the three standard Tully models, the two new approaches exhibit significantly higher reliability than the widely used counterpart algorithm while holding the appealing efficiency, thus promising for nonadiabatic dynamics simulations of general systems.

Bingyang Xiao, Jiabo Xu, Linjun Wang. New Energy-Based Decoherence Correction Approaches for Trajectory Surface Hopping[J]. Chinese Journal of Chemical Physics .
Citation: Bingyang Xiao, Jiabo Xu, Linjun Wang. New Energy-Based Decoherence Correction Approaches for Trajectory Surface Hopping[J]. Chinese Journal of Chemical Physics .

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