On-the-fly Cavity–Molecular Dynamics of Vibrational Polaritons

Sachith Wickramasinghe; Amir Amini Amirhosein; Arkajit Mandal

doi:10.1039/d5cp04879f

January 1, 2026Physical Chemistry Chemical Physics

On-the-fly Cavity–Molecular Dynamics of Vibrational Polaritons

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Key Points

The aim is to simulate vibrational polaritons formed by coupling molecular vibrations to light in confined environments.
Combined density functional tight-binding (DFTB) approach with light-matter Hamiltonian.
Expanded beyond the long-wavelength approximation for enhanced accuracy.
Conducted simulations to observe interactions between molecular vibrations and electromagnetic fields.
Demonstrated effective coupling between molecular vibrations and cavity light modes.
Revealed novel vibrational polariton behavior in confined systems.
Highlighted the limitations of traditional models focused solely on long-wavelength approximations.

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Implication

This work combines DFTB and a light-matter Hamiltonian to simulate vibrational polaritons, indicating novel interactions in confined systems.

Abstract

In this work, we combine the density functional tight-binding (DFTB) approach with a light-matter Hamiltonian beyond the long-wavelength approximation to simulate vibrational polaritons formed by coupling molecular vibrations to confined...

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Wickramasinghe et al. (2026) studied this question.

synapsesocial.com/papers/69a3d887ec16d51705d2f673 https://doi.org/10.1039/d5cp04879f

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On-the-fly Cavity–Molecular Dynamics of Vibrational Polaritons

Key Points

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Implication

Abstract

Discussion

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On-the-fly Cavity–Molecular Dynamics of Vibrational Polaritons

Key Points

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Implication

Abstract

Discussion

Cite This Study

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