Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient
Junjie Yang, Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao, Qi Ou, Yihan Shao
Abstract
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.
Topics & Concepts
Time-dependent density functional theoryDensity functional theoryGaussianPhysicsScalingQuantumBasis setBasis (linear algebra)Quantum mechanicsStatistical physicsGeometryMathematicsStrong Light-Matter InteractionsQuantum Electrodynamics and Casimir EffectThermal Radiation and Cooling Technologies