Non-Hermitian cavity quantum electrodynamics-configuration interaction singles approach for polaritonic structure with ab initio molecular Hamiltonians

Non-Hermitian cavity quantum electrodynamics-configuration interaction singles approach for polaritonic structure with ab initio molecular Hamiltonians

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 sing...

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Bibliographic Details
Main Authors: Foley, J.J., 4th (Author), McTague, J. (Author)
Format: Article
Language:English
Published: NLM (Medline) 2022
Subjects:
ab initio calculation
article
phenomenology
theoretical study
Online Access:View Fulltext in Publisher
Description
Summary: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.
ISBN:10897690 (ISSN)
DOI:10.1063/5.0091953

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