Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 156, Issue 12, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0082386
Keywords
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Funding
- National Institutes of Health [R01GM135392]
- National Science Foundation [CHE-2102071]
- Office of the Vice President of Research at the University of Oklahoma (OU)
- College of Art and Sciences at the University of Oklahoma (OU)
- National Natural Science Foundation of China [22003030]
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In this paper, we report the derivation and implementation of the analytic energy gradient for polaritonic states of a single photochrome within the cavity quantum-electrodynamical time-dependent density functional theory (cQED-TDDFT) models, and its applicability in various scenarios.
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. Published under an exclusive license by AIP Publishing.
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