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

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

Open Access

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

Author(s) -

Junjie Yang,

Zheng Pei,

Erick Calderon Leon,

Carly Wickizer,

Binbin Weng,

Yuezhi Mao,

Qi Ou,

Yihan Shao

Publication year - 2022

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/5.0082386

Subject(s) - time dependent density functional theory , density functional theory , gaussian , physics , scaling , quantum , basis set , basis (linear algebra) , quantum mechanics , statistical physics , geometry , mathematics

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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