期刊
PHYSICAL REVIEW X
卷 10, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevX.10.041043
关键词
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资金
- UNINETT Sigma2 (National Infrastructure for High Performance Computing and Data Storage in Norway) [NN2962k]
- Marie Sklodowska-Curie European Training Network COSINE (Computational Spectroscopy in Natural Sciences and Engineering) Grant [765739]
- Research Council of Norway through FRINATEK Projects [263110, 275506]
- European Research Council [ERC-2015-AdG694097]
- Cluster of Excellence Advanced Imaging of Matter (AIM)
- Grupos Consolidados Grants [IT1249-19, SFB925]
We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provides a nonperturbative description of cavity-induced effects in ground and excited states. Using this theory, we show how quantum fields can be used to manipulate charge transfer and photochemical properties of molecules. We propose a strategy to lift electronic degeneracies and induce modifications in the ground-state potential energy surface close to a conical intersection.
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