Energy-conserving coupled trajectory mixed quantum-classical dynamics.
| Autor: | Villaseco Arribas E; Department of Physics, Rutgers University, Newark, New Jersey 07102, USA., Maitra NT; Department of Physics, Rutgers University, Newark, New Jersey 07102, USA. |
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| Jazyk: | angličtina |
| Zdroj: | The Journal of chemical physics [J Chem Phys] 2023 Apr 28; Vol. 158 (16). |
| DOI: | 10.1063/5.0149116 |
| Abstrakt: | 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. (© 2023 Author(s). Published under an exclusive license by AIP Publishing.) |
| Databáze: | MEDLINE |
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