Investigating the Photodynamics of trans-Azobenzene with Coupled Trajectories

In this work, we present the first implementation of coupled-trajectory Tully surface hopping (CT-TSH) suitable for applications to molecular systems. We combine CT-TSH with the semiempirical floating occupation molecular orbital-configuration interaction electronic structure method to investigate t...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2024-01, Vol.20 (2), p.580-596
Main Authors: Pieroni, Carlotta, Sangiogo Gil, Eduarda, Ibele, Lea M., Persico, Maurizio, Granucci, Giovanni, Agostini, Federica
Format: Article
Language:English
Subjects:
Chemical Sciences
Dynamics
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Summary:In this work, we present the first implementation of coupled-trajectory Tully surface hopping (CT-TSH) suitable for applications to molecular systems. We combine CT-TSH with the semiempirical floating occupation molecular orbital-configuration interaction electronic structure method to investigate the photoisomerization dynamics of trans-azobenzene. Our study shows that CT-TSH can capture correctly decoherence effects in this system, yielding consistent electronic and nuclear dynamics in agreement with (standard) decoherence-corrected TSH. Specifically, CT-TSH is derived from the exact factorization and the electronic coefficients’ evolution is directly influenced by the coupling of trajectories, resulting in the improvement of internal consistency if compared to standard TSH.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.3c00978