Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient
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Following the formulation of cavity quantum electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757-2778 (2019); Yang et al., J. Chem. Phys. 155, 064107 (2021)], here we report the derivation and implementation of the analytic energy gradient for the 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, non-interacting molecules in the microcavity.
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2000 ◽
Vol 112
(15)
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pp. 6938-6938
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2006 ◽
Vol 124
(14)
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pp. 144106
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2010 ◽
Vol 133
(14)
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pp. 144112
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2011 ◽
Vol 134
(5)
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pp. 054111
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1999 ◽
Vol 111
(14)
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pp. 6652-6652
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2019 ◽
Vol 150
(18)
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pp. 184111
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