Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory
Justin Malave, Alexander Ahrens, Daniel Pitagora, Cody Covington, K. Varga
Abstract
The quantum-electrodynamical time-dependent density functional theory 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.
Topics & Concepts
SpacetimePhysicsSpace (punctuation)Tensor (intrinsic definition)Wave functionCoupling (piping)Density functional theoryQuantumFock spaceHarmonicSpace timeQuantum mechanicsTime-dependent density functional theoryFunction (biology)Computational physicsMathematicsChemistryGeometryMaterials scienceComputer scienceMetallurgyEvolutionary biologyPhysical chemistryBiologyOperating systemStrong Light-Matter InteractionsQuantum Information and CryptographySpectroscopy and Quantum Chemical Studies