Energy-Conserving Coupled Trajectory Mixed Quantum Classical Dynamics

• URL: http://arxiv.org/abs/2303.01376v1
• Date: Thu, 2 Mar 2023 16:01:44 GMT
• Title: Energy-Conserving Coupled Trajectory Mixed Quantum Classical Dynamics
• Abstract summary: We propose a modified algorithm, CTMQC-E, which redefines the integrated force in the coupled-trajectory term so to restore energy conservation. We demonstrate its accuracy on scattering in Tully's extended coupling region model and photoisomerization in a retinal chromophore model.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: The coupled-trajectory mixed quantum classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and decoherence from first-principles. However, due to the approximations made, CTMQC does not guarantee energy conservation. We propose a modified algorithm, CTMQC-E, which redefines the integrated force in the coupled-trajectory term so to restore energy conservation, and demonstrate its accuracy on scattering in Tully's extended coupling region model and photoisomerization in a retinal chromophore model.

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