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Yang, Junjie; Pei, Zheng; Leon, Erick Calderon; Wickizer, Carly; Weng, Binbin; Mao, Yuezhi; Ou, Qi; Shao, Yihan

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

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  • Media type: E-Article
  • Title: Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient
  • Contributor: Yang, Junjie; Pei, Zheng; Leon, Erick Calderon; Wickizer, Carly; Weng, Binbin; Mao, Yuezhi; Ou, Qi; Shao, Yihan
  • imprint: AIP Publishing, 2022
  • Published in: The Journal of Chemical Physics
  • Language: English
  • DOI: 10.1063/5.0082386
  • ISSN: 1089-7690; 0021-9606
  • Keywords: Physical and Theoretical Chemistry ; General Physics and Astronomy
  • Origination:
  • Footnote:
  • Description: <jats:p>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.</jats:p>