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Generalized spin mapping for quantum-classical dynamics.

Johan E Runeson1, Jeremy O Richardson1

  • 1Laboratory of Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland.

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|March 2, 2020
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Summary
This summary is machine-generated.

We generalized a spin-mapping method to simulate nonadiabatic dynamics in N-level quantum systems. This approach accurately models complex molecular systems using classical trajectories, offering a cost-effective alternative to existing methods.

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Area of Science:

  • Quantum dynamics
  • Chemical physics
  • Computational chemistry

Background:

  • Nonadiabatic dynamics are crucial in molecular processes.
  • Previous spin-mapping methods were limited to two-level systems.
  • Accurate simulation of complex quantum systems remains a challenge.

Purpose of the Study:

  • Generalize the spin-mapping approach to N-level systems.
  • Develop a method that preserves SU(N)-symmetry and avoids subspace leakage.
  • Provide a computationally efficient and accurate tool for nonadiabatic dynamics.

Main Methods:

  • Generalization of a spin-mapping technique to N-level systems.
  • Mapping to a classical phase space preserving SU(N)-symmetry.
  • Derivation of an N-dependent zero-point energy parameter determined by the Casimir invariant.

Main Results:

  • Reproduces the Meyer-Miller-Stock-Thoss Hamiltonian without extended phase space.
  • Enables approximation of correlation functions using classical trajectories.
  • Benchmark calculations on the Fenna-Matthews-Olson complex show superior accuracy over Ehrenfest dynamics.

Conclusions:

  • The generalized spin mapping offers a robust and accurate method for N-level nonadiabatic dynamics.
  • This approach provides a significant improvement in accuracy compared to conventional methods.
  • The method is computationally competitive with other advanced mapping techniques.