https://doi.org/10.1140/epjs/s11734-023-00923-4
Regular Article
Quantum molecular dynamics simulations of the effect of secondary modes on the photoisomerization of a retinal chromophore model
1
Université Paris-Saclay, CNRS, Institut de Chimie Physique, UMR-CNRS 8000, 91405, Orsay, France
2
Department of Chemistry, Birla Institute of Technology and Science Pilani, K K Birla Goa Campus, 403726, Goa, India
3
Center for Transformative Science, ShanghaiTech University, 201210, Shanghai, China
d
david.lauvergnat@universite-paris-saclay.fr
e
federica.agostini@universite-paris-saclay.fr
Received:
20
January
2023
Accepted:
2
July
2023
Published online:
27
July
2023
In this paper, we report on the performance of various quantum molecular dynamics simulation methods in describing the photo-induced nonadiabatic dynamics underlying the isomerization process of the retinal chromophore in rhodopsin. We focus on purely quantum vibronic wavepacket techniques and on various trajectory-based schemes, discussing their capability of accurately capture the isomerization process using a two-dimensional two-state model system coupled to an environment of secondary harmonic modes. Numerical results of various algorithms and time-independent grid schemes for the purely quantum approaches are presented, which also serve as benchmark for the trajectory-based calculations. Independent-trajectory and coupled-trajectory methods are compared as well, devoting particular attention to the scaling of their computational cost when increasing the number of degrees of freedom.
Ari Pereira and Joachim Knapik contributed equally to this work.
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© The Author(s), under exclusive licence to EDP Sciences, Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
