Photon Many-body Dispersion: an Exchange-correlation Functional for Strongly Coupled Light-matter Systems

We introduce an electron-photon exchange-correlation functional for quantum electrodynamical density-functional theory (QEDFT). The approach, photon MBD (pMBD), is inspired by the many-body dispersion (MBD) method for weak intermolecular interactions, which is generalized to include both electronic...

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Bibliographic Details
Main Authors Tasci, Cankut, Cunha, Leonardo A, Flick, Johannes
Format Journal Article
LanguageEnglish
Published 06.04.2024
Subjects
Physics - Chemical Physics
Physics - Computational Physics
Physics - Materials Science
Physics - Quantum Physics
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Summary:We introduce an electron-photon exchange-correlation functional for quantum electrodynamical density-functional theory (QEDFT). The approach, photon MBD (pMBD), is inspired by the many-body dispersion (MBD) method for weak intermolecular interactions, which is generalized to include both electronic and photonic (electromagnetic) degrees of freedom on the same footing. We demonstrate that pMBD accurately captures effects that arise in the context of strong light-matter interactions, such as anisotropic electron-photon interactions, beyond single-photon effects, and cavity modulated van der Waals interactions. Moreover, we show that pMBD is computationally efficient and allows simulations of large complex systems coupled to optical cavities.
DOI:10.48550/arxiv.2404.04765