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An efficient decoherence scheme for fewest switches surface hopping method.

Aarti Sindhu1, Amber Jain1

  • 1Department of Chemistry, Indian Institute of Technology Bombay, Mumbai 400076, India.

The Journal of Chemical Physics
|April 24, 2023
PubMed
Summary
This summary is machine-generated.

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We developed an efficient decoherence scheme for the augmented fewest switches surface hopping (A-FSSH) method. Our approach maintains accuracy while significantly improving computational speed, addressing a key challenge in quantum dynamics simulations.

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • The fewest switches surface hopping (FSSH) method is prone to over-coherence.
  • Developing accurate and efficient decoherence schemes for FSSH is crucial for simulating quantum dynamics.

Purpose of the Study:

  • To propose an efficient and accurate decoherence scheme for the augmented FSSH (A-FSSH) method.
  • To compare the proposed scheme with existing methods, specifically the parameter-free scheme by Wang and co-workers.

Main Methods:

  • Modification of the augmented fewest switches surface hopping (A-FSSH) scheme.
  • Implementation and testing of a novel decoherence scheme.
  • Comparative analysis against the A-FSSH method and Wang's decoherence scheme.

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Main Results:

  • The proposed decoherence scheme achieves accuracy comparable to the original A-FSSH method.
  • The new scheme demonstrates at least 30 times greater efficiency than the original A-FSSH.
  • Wang's scheme is more efficient but lacks accuracy with large diabatic coupling.

Conclusions:

  • The modified A-FSSH scheme provides an accurate and significantly more efficient approach to quantum dynamics simulations.
  • This work offers a valuable solution for overcoming the over-coherence issue in FSSH simulations.