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| LEADER |
01319nam a2200193Ia 4500 |
| 001 |
10.1063-5.0091953 |
| 008 |
220510s2022 CNT 000 0 und d |
| 020 |
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|a 10897690 (ISSN)
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| 245 |
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|a Non-Hermitian cavity quantum electrodynamics-configuration interaction singles approach for polaritonic structure with ab initio molecular Hamiltonians
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| 260 |
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|b NLM (Medline)
|c 2022
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| 856 |
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|z View Fulltext in Publisher
|u https://doi.org/10.1063/5.0091953
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|a 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.
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|a ab initio calculation
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|a article
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|a phenomenology
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|a theoretical study
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|a Foley, J.J., 4th
|e author
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1 |
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|a McTague, J.
|e author
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| 773 |
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|t The Journal of chemical physics
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