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

ORAL

Abstract

The quantum electrodynamical density functional theory (QED-DFT) is a powerful way to describe the interaction of light and matter in a fully quantum mechanical framework. In this talk a novel approach using a tensor product of a Fock space and real-space grid to solve QED-DFT is presented. The accuracy of this approach for molecules in cavities will be discussed. Examples include the coupling strength and or photon frequency dependence of numerous observables: ground state energies and densities; Rabi splitting magnitudes; optical absorption and high harmonic generation spectra in cavities; and photonic observables.

*This work has been supported by the National Sci-ence Foundation (NSF) under Grant No. IRES 1826917.

Publication: "Real Space, Real Time Approach to Quantum Electrodynamical Density Functional Theory" (https://arxiv.org/pdf/2209.00691.pdf)

Presenters

  • Justin M Malave

    • Vanderbilt University

Authors

  • Justin M Malave

    • Vanderbilt University
  • Alexander Ahrens

    • Vanderbilt University
  • Daniel Pitagora

    • Vanderbilt University
  • Cody Covington

    • Austin Peay State University
  • Kalman Varga

    • Vanderbilt Univ