Polaritonic Chemistry from First Principles via Embedding Radiation Reaction.

ABSTRACT: The coherent interaction of a large collection of molecules with a common photonic mode results in strong light-matter coupling, a feature that has proven highly beneficial for chemistry and has introduced the research topics polaritonic and QED chemistry. Here, we demonstrate an embedding approach to capture the collective nature while retaining the full ab initio representation of single molecules─an approach ideal for polaritonic chemistry. The accuracy of the embedding radiation-reaction ansatz is demonstrated for time-dependent density-functional theory. Then, by virtue of a simple proton-tunneling model, we illustrate that the influence of collective strong coupling on chemical reactions features a nontrivial dependence on the number of emitters and can alternate between stron

SUBMITTER: Schafer C 

PROVIDER: S-EPMC9358701 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature