Modification of excitation and charge transfer in cavity quantum-electrodynamical chemistry
Abstract
Significance Excitation and charge transfer are fundamental processes in nature, and controlling these processes is a major goal of quantum chemistry. While these processes are well understood for the usual free-space case, when the electromagnetic vacuum is changed due to, e.g., a cavity, these processes can be dramatically different. We consider these changes in transfer processes with real-space donor–acceptor models, where we put an emphasis on the impact of electron–electron correlations. We find results in line with recent experiments, where strong light–matter interaction leads to enhanced transfer reactions, even when in the corresponding free-space situation no transfer should be possible. We highlight that the processes depend crucially on the Coulomb and self-polarization interactions. Energy transfer in terms of excitation or charge is one of the most basic processes in nature, and understanding and controlling them is one of the major challenges of modern quantum chemistry. In this work, we highlight that these processes as well as other chemical properties can be drastically altered by modifying the vacuum fluctuations of the electromagnetic field in a cavity. By using a real-space formulation from first principles that keeps all of the electronic degrees of freedom in the model explicit and simulates changes in the environment by an effective photon mode, we can easily connect to well-known quantum-chemical results such as Dexter charge-transfer and Förster…
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