Open AccessCavity 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 -
journal of chemical physics online/the journal of chemical physics/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.