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Augmented Ehrenfest dynamics yields a rate for surface hopping.

Joseph E Subotnik1

  • 1Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, USA. subotnik@sas.upenn.edu

The Journal of Chemical Physics
|April 15, 2010
PubMed
Summary

We developed a new algorithm for mixed quantum-classical dynamics, introducing a natural decoherence rate. This method bridges Ehrenfest and surface-hopping approaches without adjustable parameters, enhancing accuracy in nonadiabatic dynamics simulations.

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Area of Science:

  • Quantum Chemistry
  • Chemical Physics
  • Computational Chemistry

Background:

  • Mixed quantum-classical dynamics are crucial for describing chemical processes.
  • Existing methods like Ehrenfest and surface-hopping have limitations.
  • Bridging these methods requires a robust treatment of decoherence.

Purpose of the Study:

  • To introduce a novel algorithm for mixed quantum-classical dynamics.
  • To define a natural rate of decoherence, bridging Ehrenfest and surface-hopping methods.
  • To provide a framework for accurate nonadiabatic dynamics simulations.

Main Methods:

  • Expanding variables in Ehrenfest dynamics to propagate mixed quantum-classical derivatives.
  • Calculating decoherence rate via phase space probability density comparison (Ehrenfest vs. partial Wigner).
  • Employing a frozen Gaussian interpretation of Ehrenfest dynamics for wave packet separation.

Main Results:

  • A rigorous method to check Ehrenfest dynamics accuracy is established.
  • A new nonadiabatic dynamics algorithm is proposed, featuring stochastic decoherence events on the Ehrenfest potential.
  • The algorithm resembles surface-hopping but lacks adjustable parameters.

Conclusions:

  • The presented algorithm offers a parameter-free approach to nonadiabatic dynamics.
  • It provides a theoretical basis for understanding and simulating decoherence.
  • Further numerical benchmarking, especially for systems with multiple electronic states, is recommended.