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Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic

Neil Shenvi¹, Joseph E Subotnik, Weitao Yang

¹Department of Chemistry, Duke University, Durham, North Carolina 27708, USA. nashenvi@gmail.com

The Journal of Chemical Physics

|April 19, 2011

Summary

This summary is machine-generated.

This study presents a new nonadiabatic dynamics algorithm to fix overcoherence issues in surface hopping methods. The simultaneous-trajectory approach naturally introduces decoherence, improving accuracy without adjustable parameters.

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Area of Science:

Quantum chemistry
Chemical physics
Computational methods

Background:

Tully's fewest-switches surface hopping is a popular method for nonadiabatic dynamics.
This method suffers from the overcoherence problem, limiting its accuracy.
Accurate simulation of quantum dynamics is crucial in many chemical processes.

Purpose of the Study:

Introduce a novel trajectory-based nonadiabatic dynamics algorithm.
Address and correct the overcoherence problem inherent in existing methods.
Provide a parameter-free approach for decoherence implementation.

Main Methods:

Develop a simultaneous-trajectory surface hopping algorithm.
Propagate separate classical trajectories on each accessible adiabatic surface.
Utilize trajectory divergence to induce decoherence and wavefunction collapse.

Main Results:

The new algorithm effectively corrects the overcoherence problem.
Decoherence is achieved intrinsically through trajectory divergence.
No empirical or adjustable parameters are required for the method.
Significant improvements observed over traditional algorithms in model systems.

Conclusions:

The simultaneous-trajectory surface hopping algorithm offers a robust solution to overcoherence.
This parameter-free approach enhances the reliability of nonadiabatic dynamics simulations.
The method shows great promise for accurate modeling of complex chemical systems.