Computationally efficient and accurate exchange-correlation functionals for QEDFT calculations

Recent theoretical developments in the field of polaritonic chemistry have demonstrated the the intricate dynamics of strong light-matter in- teractions, and have enabled the application of ab initio methodologies for describing strong-light matter systems from first principles. Among these methodologies, the quantum-electrodynamical density functional theory (QEDFT) has emerged as a promising tool, balancing computa- tionally efficiency and accuracy. Recently, we have introduced a compu- tationally efficient density functional for QEDFT [1] to describe strongly light-matter coupled systems, relying only on the electron density and its gradients. In this work, we extend our previous findings by incorpo- rating the anisotropy and cavity modified-dispersion corrections of the polaritonic systems. Furthermore, we include realistic description of the electromagnetic environment by connecting to macroscopic QED [2]

References

[1] Flick, J. Simple Exchange-Correlation Energy Functionals for Strongly Coupled Light-Matter Systems Based on the Fluctuation-Dissipation Theorem. Phys. Rev. Lett.. 129, 143201 (2022,9), https://link.aps.org/doi/10.1103/PhysRevLett.129.143201

[2] Svendsen, M., Thygesen, K., Rubio, A. & Flick, J. Molecules in Real Cavities with Quantum Electrodynamical Density Functional Theory. (2023)