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Cofer-Shabica, D. Vale ; Menger, Maximilian F. ; Ou, Qi ; Shao, Yihan ; Subotnik, Joseph E. ; Faraji, Shirin ( , Journal of Chemical Theory and Computation)
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Ou, Qi ; Shao, Yihan ; Shuai, Zhigang ( , Journal of the American Chemical Society)
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Yang, Junjie ; Pei, Zheng ; Leon, Erick Calderon ; Wickizer, Carly ; Weng, Binbin ; Mao, Yuezhi ; Ou, Qi ; Shao, Yihan ( , The Journal of Chemical Physics)
Following the formulation of cavity quantum-electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757–2778 (2019) and Yang et al., J. Chem. Phys. 155, 064107 (2021)], here, we report the derivation and implementation of the analytic energy gradient for polaritonic states of a single photochrome within the cQED-TDDFT models. Such gradient evaluation is also applicable to a complex of explicitly specified photochromes or, with proper scaling, a set of parallel-oriented, identical-geometry, and non-interacting molecules in the microcavity.
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Ou, Qi ; Bellchambers, Gregory D. ; Furche, Filipp ; Subotnik, Joseph E. ( , The Journal of Chemical Physics)