Real-Space, Real-Time Approach to Quantum-Electrodynamical Time-Dependent Density Functional Theory

Abstract

The Quantum-Electrodynamical Time-Dependent Density Functional Theory (QED-TDDFT) equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities show the accuracy of the approach. Examples include the coupling strength and light frequency dependence of the energies, wave functions, optical absorption spectra, and Rabi splitting magnitudes in cavities, as well as a description of high harmonic generation in cavities.

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• Assessing the Effects of Orbital Relaxation and the Coherent-State Transformation in Quantum Electrodynamics Density Functional and Coupled-Cluster Theories
• An efficient and flexible approach for computing rovibrational polaritons from first principles
• A Snapshot of Time-Dependent Density-Functional Theory
• Photon Many-body Dispersion: an Exchange-correlation Functional for Strongly Coupled Light-matter Systems
• Controlling the excitation spectrum of a quantum dot array with a photon cavity
• Pauli principle in polaritonic chemistry
• Magneto-optical properties of a quantum dot array interacting with a far-infrared photon mode of a cylindrical cavity
• The tuning of para- and diamagnetic cavity photon excitations in a square array of quantum dots in a magnetic field
• Spin-phase transition in an array of quantum rings controlled by cavity photons
• Signatures of broken symmetries in the excitations of a periodic 2DEG coupled to a cylindrical photon cavity