SAMOP 2023 – wissenschaftliches Programm
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Q: Fachverband Quantenoptik und Photonik
Q 18: Quantum Optics: Cavity and Waveguide QED I
Q 18.6: Vortrag
Dienstag, 7. März 2023, 12:30–12:45, E214
Relativistic formulation of quantum electrodynamical density functional theory for cavities — •Valeriia Kosheleva1, Lukas Konecny1, Heiko Appel1, Angel Rubio1,2, and Michael Ruggenthaler1 — 1Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany — 2Center for Computational Quantum Physics (CCQ), The Flatiron Institute, 162 Fifth Avenue, New York, New York 10010, USA
Recent advances in cavity QED, particularly in polaritonic chemistry, necessitate the development of theoretical methods for describing many-electron systems strongly coupled to photons. One of the most popular ab initio approaches for modeling realistic materials is density functional theory (DFT). Recently, this theory was generalized for cavity systems [1,2] and is referred as quantum electrodynamical density functional theory (QEDFT). The matter part in QEDFT is usually treated within non-relativistic formalism which is a good approximation for light element-containing systems. However, as soon as heavier atoms are involved relativistic effects become essential for understanding the physical and chemical properties of atoms and molecules. In the present work, we introduce relativistic reformulation of cavity QEDFT. As an example, we consider the application of our formalism to study the the effect of strong coupling on absorption spectra of molecules containing heavy atoms.
[1] I. V. Tokatly, Phys. Rev. Lett. 110, 233001 (2013).
[2] M. Ruggenthaler et al., Phys. Rev. A 90, 012508 (2014).