ArticleJournal of chemical theory and computation2023
Nonadiabatic Wave Packet Dynamics with Ab Initio Cavity-Born-Oppenheimer Potential Energy Surfaces.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Unveiling the role of dark states in dynamic control of azopyrrole photoisomerization by light-matter interaction.Communications chemistry · 2025Article
- Disentangling collective coupling in vibrational polaritons with double quantum coherence spectroscopy.The Journal of chemical physics · 2024Article
- Unraveling a Cavity-Induced Molecular Polarization Mechanism from Collective Vibrational Strong Coupling.The journal of physical chemistry letters · 2024Article
- Ab Initio Vibro-Polaritonic Spectra in Strongly Coupled Cavity-Molecule Systems.Journal of chemical theory and computation · 2023Article
- Cavity Born-Oppenheimer Hartree-Fock Ansatz: Light-Matter Properties of Strongly Coupled Molecular Ensembles.The journal of physical chemistry letters · 2023Article
- The role of dephasing for dark state coupling in a molecular Tavis-Cummings model.The Journal of chemical physics · 2023Article
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Authors and funding
2 authors.
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Abstract
Strong coupling of molecules with quantized electromagnetic fields can reshape their potential energy surfaces by forming dressed states. In such a scenario, it is possible to manipulate the dynamics of the molecule and open new photochemical reaction pathways. A theoretical approach to describe such coupled molecular-photon systems is the Cavity-Born-Oppenheimer (CBO) approximation. Similarly to the standard Born-Oppenheimer (BO) approximation, the system is partitioned and the electronic part of the system is treated quantum mechanically. This separation leads to CBO surfaces that depend on both nuclear and photonic coordinates. In this work, we demonstrated, for two molecular examples, how the concept of the CBO approximation can be used to perform nonadiabatic wave packet dynamics of a coupled molecular-cavity system. The light-matter interaction is incorporated in the CBO surfaces and the associated nonadiabatic coupling elements. We show that molecular and cavity contributions can be treated on the same numerical footing. This approach gives a new perspective on the description of light-matter coupling in molecular systems.
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