Energy-conserving coupled trajectory mixed quantum-classical dynamics.

J Chem Phys

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

Published: April 2023

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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http://dx.doi.org/10.1063/5.0149116DOI Listing

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