Light–matter interaction of a molecule in a dissipative cavity from first principles

Wang, Derek S.; Neuman, Tomáš; Flick, Johannes; Narang, Prineha

doi:10.1063/5.0036283

Title: Light–matter interaction of a molecule in a dissipative cavity from first principles

Journal Article · Tue Mar 09 00:00:00 UTC 2021 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0036283 · OSTI ID:1852875

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Harvard University, Cambridge, MA (United States); Harvard Univ., Cambridge, MA (United States)
Harvard University, Cambridge, MA (United States)
Flatiron Institute, New York, NY (United States)

Cavity-mediated light–matter coupling can dramatically alter opto-electronic and physico-chemical properties of a molecule. Ab initio theoretical predictions of these systems need to combine non-perturbative, many-body electronic structure theory-based methods with cavity quantum electrodynamics and theories of open-quantum systems. Here, we generalize quantum-electrodynamical density functional theory to account for dissipative dynamics of the cavity and describe coupled cavity–single molecule interactions in the weak-to-strong-coupling regimes. Specifically, to establish this generalized technique, we study excited-state dynamics and spectral responses of benzene and toluene under weak-to-strong light–matter coupling. By tuning the coupling, we achieve cavity-mediated energy transfer between electronically excited states. This generalized ab initio quantum-electrodynamical density functional theory treatment can be naturally extended to describe cavity-mediated interactions in arbitrary electromagnetic environments, accessing correlated light–matter observables and thereby closing the gap between electronic structure theory, quantum optics, and nanophotonics.

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Research Organization:: Harvard University, Cambridge, MA (United States); Stanford University, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: SC0019140

OSTI ID:: 1852875

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 10 Vol. 154; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Light–matter interaction of a molecule in a dissipative cavity from first principles

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