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Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference

MPS-Authors
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Hoffmann,  N.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

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Schäfer,  C.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons243087

Säkkinen,  N.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons22028

Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

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Appel,  H.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons196584

Kelly,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;
Department of Chemistry, Dalhousie University;

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Citation

Hoffmann, N., Schäfer, C., Säkkinen, N., Rubio, A., Appel, H., & Kelly, A. (2019). Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference. The Journal of Chemical Physics, 151(24): 244113. doi:10.1063/1.5128076.


Cite as: http://hdl.handle.net/21.11116/0000-0005-43F7-9
Abstract
We benchmark a selection of semiclassical and perturbative dynamics techniques by investigating the correlated evolution of a cavity-bound atomic system to assess their applicability to study problems involving strong light-matter interactions in quantum cavities. The model system of interest features spontaneous emission, interference, and strong coupling behavior and necessitates the consideration of vacuum fluctuations and correlated light-matter dynamics. We compare a selection of approximate dynamics approaches including fewest switches surface hopping (FSSH), multitrajectory Ehrenfest dynamics, linearized semiclassical dynamics, and partially linearized semiclassical dynamics. Furthermore, investigating self-consistent perturbative methods, we apply the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy in the second Born approximation. With the exception of fewest switches surface hopping, all methods provide a reasonable level of accuracy for the correlated light-matter dynamics, with most methods lacking the capacity to fully capture interference effects.