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Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State

[Image: see text] We introduce a simple scheme to efficiently compute photon exchange-correlation contributions due to the coupling to transversal photons as formulated in the newly developed quantum-electrodynamical density-functional theory (QEDFT).1−5 Our construction employs the optimized-effect...

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Detalles Bibliográficos
Autores principales: Flick, Johannes, Schäfer, Christian, Ruggenthaler, Michael, Appel, Heiko, Rubio, Angel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5865078/
https://www.ncbi.nlm.nih.gov/pubmed/29594185
http://dx.doi.org/10.1021/acsphotonics.7b01279