研究目的
Investigating two approaches for extending the fewest switches surface hopping (FSSH) algorithm to periodic time-dependent couplings to better estimate transmission and reflection probabilities, especially for slow nuclear velocities.
研究成果
F-FSSH provides a better estimate for both transmission and reflection probabilities than IA-FSSH, especially for slow nuclear velocities, and correctly predicts the final scattering momentum. The interference between wavepackets on different Floquet states is crucial for accurate results.
研究不足
The study is limited to one-dimensional models and specific time-periodic variants of Tully's model problems. The applicability to more complex systems or non-periodic time-dependent couplings is not addressed.
1:Experimental Design and Method Selection:
The study compares two formalisms for extending FSSH to periodic time-dependent couplings: instantaneous adiabatic FSSH (IA-FSSH) and Floquet FSSH (F-FSSH).
2:Sample Selection and Data Sources:
Modified versions of Tully's model problems are used to test the formalisms.
3:List of Experimental Equipment and Materials:
Not explicitly mentioned, but involves computational simulations.
4:Experimental Procedures and Operational Workflow:
Simulations are conducted using both IA-FSSH and F-FSSH formalisms, with results compared against exact quantum calculations.
5:Data Analysis Methods:
The transmission and reflection probabilities, as well as final scattering momentum, are analyzed to compare the accuracy of the two formalisms.
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