Energy-conserving coupled trajectory mixed quantum–classical dynamics

Arribas, Evaristo Villaseco; Maitra, Neepa T.

doi:10.1063/5.0149116

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Energy-conserving coupled trajectory mixed quantum–classical dynamics

Arribas, Evaristo Villaseco·Maitra, Neepa T.

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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. Furthermore, 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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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

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Arribas, Evaristo Villaseco, Maitra, Neepa T.. 2023-04-25. Energy-conserving coupled trajectory mixed quantum–classical dynamics. https://doi.org/10.1063/5.0149116

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