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Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory.

Camilla Pellegrini¹, Johannes Flick², Ilya V Tokatly^1,3

¹Departamento de Fisica de Materiales, Nano-bio Spectroscopy Group and ETSF Scientific Development Centre, Universidad del Pais Vasco UPV/EHU, E-20018 San Sebastian, Spain.

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Summary

This summary is machine-generated.

We developed a new method for studying electron-photon interactions in materials. This approach accurately models systems from weak to ultrastrong coupling, enabling first-principles quantum optics simulations.

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Area of Science:

Quantum Chemistry
Materials Science
Quantum Optics

Background:

Accurate modeling of electron-photon interactions is crucial for understanding material properties.
Existing methods struggle with strong coupling regimes.

Purpose of the Study:

To develop a novel orbital exchange-correlation functional for time-dependent density functional theory (TD-DFT).
To enable first-principles simulations of many-electron systems interacting with cavity photons.

Main Methods:

Derivation of the time-nonlocal equation for the electron-photon optimized effective potential (OEP).
Testing the OEP functional in the Rabi model across various coupling regimes.

Main Results:

The OEP functional quantitatively reproduces exact ground-state energies from weak to deep strong coupling.
The method accurately captures dynamics in the ultrastrong coupling regime.
Static limit of the OEP functional reduces to the Lamb shift.

Conclusions:

The proposed OEP formalism provides a first-principles approach to correlated electron-photon systems.
This bridges the gap between electronic structure and quantum optics for materials applications.