Non-Hermitian cavity quantum electrodynamics-configuration interaction singles approach for polaritonic structure with ab initio molecular Hamiltonians.
| Autor: | McTague J; William Paterson University, Department of Chemistry, 300 Pompton Road, Wayne, New Jersey 07470, USA., Foley JJ 4th; William Paterson University, Department of Chemistry, 300 Pompton Road, Wayne, New Jersey 07470, USA. |
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| Jazyk: | angličtina |
| Zdroj: | The Journal of chemical physics [J Chem Phys] 2022 Apr 21; Vol. 156 (15), pp. 154103. |
| DOI: | 10.1063/5.0091953 |
| Abstrakt: | We combine ab initio molecular electronic Hamiltonians with a cavity quantum electrodynamics model for dissipative photonic modes and apply mean-field theories to the ground- and excited-states of resulting polaritonic systems. In particular, we develop a non-Hermitian configuration interaction singles theory for mean-field ground- and excited-states of the molecular system strongly interacting with a photonic mode and apply these methods to elucidating the phenomenology of paradigmatic polaritonic systems. We leverage the Psi4Numpy framework to yield open-source and accessible reference implementations of these methods. |
| Databáze: | MEDLINE |
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