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Updated: Aug 20, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory
Justin Malave1, Alexander Ahrens1, Daniel Pitagora1
1Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
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.
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