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MO: Fachverband Molekülphysik
MO 2: Polaritonic Effects in Molecular Systems I (joint session MO/Q)
MO 2.7: Vortrag
Montag, 10. März 2025, 12:30–12:45, HS XV
Relativistic quantum electrodynamical density functional theory beyond ideal cavities — •Lukas Konecny1, Mark Kamper Svendsen2, 3, Valeriia Kosheleva3, Michael Ruggenthaler3, and Angel Rubio3 — 1Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, Tromsø, Norway — 2NNF Quantum Computing Programme, Niels Bohr Institute, Copenhagen, Denmark — 3Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, Hamburg, Germany
Quantum electrodynamical density functional theory (QEDFT) is one of the computational methods that combine quantum chemical treatment of matter with quantized description of light. This allows to describe the effect of strong coupling of matter to photonic modes while preserving the accuracy necessary for chemical and spectroscopic applications together with the favourable computational cost associated with density functional theory. Building on recently introduced relativistic QEDFT based on the four-component Dirac–Coulomb Hamiltonian we extend the methodology beyond idealized single-mode Fabry–Pérot cavities to the interaction with a quasi continuum of photonic modes that enables the description of realistic cavities as well as radiative decay via the coupling to vacuum modes while the relativistic approach to electronic structure enables accurate treatment of heavy elements and effects of spin–orbit coupling such as singlet–triplet transitions. Thus we expand the applicability of QEDFT into new domains.
Keywords: QEDFT; relativistic effects; radiative decay; realistic cavities