Energy-Conserving Coupled Trajectory Mixed Quantum Classical Dynamics
arXiv:2303.01376 · doi:10.1063/5.0149116
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.
arXiv comment6 pages, 4 figures
References in corpus (7)
- Exact factorization of the time-dependent electron-nuclear wavefunction
- Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction
- A coupled-trajectory quantum-classical approach to decoherence in non-adiabatic processes
- The exact forces on classical nuclei in non-adiabatic charge transfer
- The adiabatic limit of the exact factorization of the electron-nuclear wave function
- Ultrafast dynamics with the exact factorization
- Local-in-time error in variational quantum dynamics