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Branching corrected surface hopping: Resetting wavefunction coefficients based on judgement of wave packet
1Department of Chemistry, Center for Chemistry of Novel and High-Performance Materials, Zhejiang University, Hangzhou 310027, China.
The Journal of Chemical Physics
|May 3, 2019
Summary
We introduce a novel method for decoherence correction in surface hopping, improving simulations of nonadiabatic dynamics. This branching corrected surface hopping (BCSH) approach offers a reliable and simple solution for wave packet branching.
Area of Science:
- Quantum Chemistry
- Theoretical Chemistry
- Chemical Physics
Background:
- Surface hopping methods are crucial for simulating nonadiabatic dynamics.
- Traditional decoherence corrections face inconsistencies with the time-dependent Schrödinger equation.
- Accurate treatment of wave packet branching is essential for reliable simulations.
Purpose of the Study:
- To propose a new interpretation of decoherence correction in surface hopping.
- To develop an elegant algorithm for handling wave packet branching.
- To address the limitations of existing decoherence correction approaches.
Main Methods:
- Examining inconsistencies in the traditional time-dependent Schrödinger equation.
- Developing the branching corrected surface hopping (BCSH) algorithm.
- Resetting the wavefunction directly after identifying wave packet branching via trajectory reflection prediction.
Main Results:
- BCSH demonstrates appealing simplicity and reliability.
- High performance of BCSH is shown across various one- and two-dimensional scattering models.
- Comparison with exact quantum solutions and existing surface hopping methods validates BCSH.
Conclusions:
- BCSH offers a robust and efficient method for decoherence correction in surface hopping.
- The algorithm shows significant potential for general nonadiabatic dynamics simulations.
- This new approach enhances the accuracy and applicability of theoretical chemistry methods.
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