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- W4366996227 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." @default.
- W4366996227 created "2023-04-27" @default.
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- W4366996227 date "2023-04-25" @default.
- W4366996227 modified "2023-10-06" @default.
- W4366996227 title "Energy-conserving coupled trajectory mixed quantum–classical dynamics" @default.
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- W4366996227 doi "https://doi.org/10.1063/5.0149116" @default.
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