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Energy-conserving coupled trajectory mixed quantum-classical dynamics.

Evaristo Villaseco Arribas1, Neepa T Maitra1

  • 1Department of Physics, Rutgers University, Newark, New Jersey 07102, USA.

The Journal of Chemical Physics
|April 25, 2023
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Summary
This summary is machine-generated.

We introduce CTMQC-E, a modified quantum-classical method that conserves energy in chemical dynamics simulations. This approach accurately models molecular photo-chemical dynamics, improving upon existing methods.

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Area of Science:

  • Quantum chemistry
  • Chemical physics
  • Computational chemistry

Background:

  • The coupled-trajectory mixed quantum-classical method (CTMQC) accurately simulates photochemical dynamics, including population transfer and decoherence.
  • CTMQC's approximations can lead to energy conservation violations in simulations.

Purpose of the Study:

  • To develop an energy-conserving variant of the CTMQC method.
  • To validate the accuracy of the modified method for molecular dynamics.

Main Methods:

  • Redefining the integrated force within the coupled-trajectory term of CTMQC.
  • Implementing the modified algorithm, termed CTMQC-E.
  • Testing CTMQC-E on Tully's extended coupling region model for scattering and a retinal chromophore model for photoisomerization.

Main Results:

  • CTMQC-E successfully restores energy conservation in simulations.
  • The method demonstrates accuracy in modeling scattering dynamics.
  • CTMQC-E accurately predicts photoisomerization in a retinal chromophore model.

Conclusions:

  • The CTMQC-E algorithm provides an accurate and energy-conserving approach for simulating quantum-classical chemical dynamics.
  • This advancement offers improved reliability for theoretical studies of photochemical processes.