Real-Space, Real-Time Approach to Quantum-Electrodynamical Time-Dependent Density Functional Theory
Quantum Physics
2022-11-30 v1 Chemical Physics
Computational Physics
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.
Cite
@article{arxiv.2209.00691,
title = {Real-Space, Real-Time Approach to Quantum-Electrodynamical Time-Dependent Density Functional Theory},
author = {Justin Malave and Alexander Ahrens and Daniel Pitagora and Cody Covington and Kálmán Varga},
journal= {arXiv preprint arXiv:2209.00691},
year = {2022}
}