Quantum-Electrodynamical Time-Dependent Density Functional Theory. I. A Gaussian Atomic Basis Implementation
Junjie Yang,
Qi Ou,
Zheng Pei
et al.
Abstract:Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and coworkers, we propose an implementation that uses dimensionless amplitudes for describing the photonic contributions to QED-TDDFT electron-photon eigenstates. The leads to a symmetric QED-TDDFT coupling matrix, which is expected to facilitate the future development of analytic derivatives. Through a Gaussian atomic basis implementation of the QED-TDDFT method, we examined the effect of dipo… Show more
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