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FSSH-2: Fewest Switches Surface Hopping with Robust Switching Probability.

Leonardo Araujo1, Caroline Lasser1, Burkhard Schmidt2

  • 1Department of Mathematics, TUM School of Computation, Information and Technology, Technische Universität München, Boltzmannstr. 3, 85748 Garching bei München, Germany.

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A new Fewest Switches Surface Hopping (FSSH-2) method improves numerical stability for quantum dynamics simulations. This advancement allows for larger time steps, enhancing computational efficiency in mixed quantum-classical modeling.

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Area of Science:

  • Computational Chemistry
  • Quantum Dynamics
  • Theoretical Physics

Background:

  • Mixed quantum-classical dynamics are crucial for understanding chemical reactions.
  • Standard Fewest Switches Surface Hopping (FSSH) methods face numerical stability challenges.
  • Nonadiabatic coupling vectors can complicate FSSH implementations.

Purpose of the Study:

  • Introduce the numerically stable FSSH-2 scheme.
  • Reformulate FSSH hopping probability without nonadiabatic coupling vectors.
  • Enable larger time steps in mixed quantum-classical simulations.

Main Methods:

  • Developed a redefined adiabatic Fewest Switches Surface Hopping (FSSH-2) method.
  • Modified the standard FSSH hopping probability calculation.
  • Employed numerical time integration with extended step sizes.

Main Results:

  • Demonstrated enhanced numerical stability of the FSSH-2 scheme.
  • Validated the method's performance across five diverse model systems.
  • Showcased applicability in one and two spatial dimensions with up to three electronic states.

Conclusions:

  • FSSH-2 offers a more robust and efficient approach to mixed quantum-classical dynamics.
  • The elimination of nonadiabatic coupling vectors simplifies the methodology.
  • The scheme shows promise for complex chemical dynamics simulations.