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Stabilized coupled trajectory mixed quantum-classical algorithm with improved energy conservation: CTMQC-EDI.

Aaron Dines1, Matthew Ellis1, Jochen Blumberger1

  • 1Department of Physics and Astronomy and Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, United Kingdom.

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A new method, coupled trajectory mixed quantum-classical with double intercept (CTMQC-EDI), improves energy conservation and reduces errors in non-adiabatic dynamics simulations. This makes it a robust technique for studying large molecular systems.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Chemical Dynamics

Background:

  • Coupled trajectory mixed quantum-classical (CTMQC) dynamics is a rigorous method for simulating non-adiabatic processes.
  • Recent advancements introduced the CTMQC-E algorithm to improve energy conservation.
  • However, CTMQC methods require regularization for quantum momentum, which can lead to instabilities and inaccuracies.

Purpose of the Study:

  • To address the instabilities and inaccuracies in CTMQC dynamics.
  • To develop a more numerically robust CTMQC algorithm.
  • To improve the simulation of non-adiabatic dynamics in complex systems.

Main Methods:

  • A modified coupled trajectory mixed quantum-classical algorithm, CTMQC-EDI (double intercept), was developed.
  • CTMQC-EDI redefines the quantum momentum to eliminate formal divergences.
  • The algorithm was tested on Tully models I-III and the double arch model.

Main Results:

  • CTMQC-EDI demonstrated significantly improved total energy conservation.
  • The method showed negligible spurious population transfer, even in regions of strong non-adiabatic coupling.
  • Performance was validated across standard benchmark models.

Conclusions:

  • CTMQC-EDI offers a numerically robust approach to non-adiabatic dynamics.
  • The method accurately accounts for decoherence from first principles.
  • CTMQC-EDI is scalable to large molecular systems and materials, showing promise for future research.