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

• URL: http://arxiv.org/abs/2209.00691v1
• Date: Thu, 1 Sep 2022 18:49:51 GMT
• Title: Real-Space, Real-Time Approach to Quantum-Electrodynamical Time-Dependent Density Functional Theory
• Authors: Justin Malave, Alexander Ahrens, Daniel Pitagora, Cody Covington, and K\'alm\'an Varga
• Abstract summary: The equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Examples include the coupling strength and light frequency dependence of the energies, wave functions, optical absorption spectra, and Rabi splitting magnitudes in cavities.
• Score: 55.41644538483948
• License: http://creativecommons.org/licenses/by/4.0/
• 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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