Quantum-electrodynamical time-dependent density functional theory description of molecules in optical cavities

Yetmgeta Aklilu; Matthew Shepherd; Cody L. Covington; Kalman Varga

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arXiv · 2509.19036

Quantum-electrodynamical time-dependent density functional theory description of molecules in optical cavities

Yetmgeta Aklilu·Matthew Shepherd·Cody L. Covington·Kalman Varga

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Abstract

A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space electronic wave functions with Fock space photonic states. Various molecular systems serve as test cases to examine how coupling parameters and cavity frequencies affect molecular geometry, polaritonic spectra, and intermolecular binding.

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Yetmgeta Aklilu, Matthew Shepherd, Cody L. Covington, Kalman Varga. 2025-09-23. Quantum-electrodynamical time-dependent density functional theory description of molecules in optical cavities. https://arxiv.org/abs/2509.19036

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