Berlin 2024 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 2: Focus Session: Frontiers of Electronic-Structure Theory – Advances in Time-Dependent and Nonequilibrium Ab Initio Methods I

O 2.9: Vortrag

Montag, 18. März 2024, 12:30–12:45, HE 101

Light-matter dynamics in full minimal coupling Maxwell-TDDFT for beyond-dipole interactions — •Franco P. Bonafe, Esra Ilke Albar, Heiko Appel, and Angel Rubio — MPI for Structure and Dynamics of Matter, Hamburg, Germany

The electric dipole approximation (EDA) has been by far the most extensively used treatment of light-matter interaction in molecular and nanoscopic systems, owing to the typically long wavelength of the incoming field compared to the size of these systems. However, for the deep understanding of novel spectroscopy techniques and phenomena where the interplay between electric and magnetic fields is relevant, a description beyond the EDA is sometimes mandatory.

In this talk, we show an efficient fully ab initio approach to couple electrons, nuclei and photons, by self-consistently coupling Maxwell's equations with time-dependent density functional theory (TDDFT) using the Pauli full minimal coupling Hamiltonian [1]. This method is based on a rigorous density-functional reformulation of the non-relativistic Pauli-Fierz Hamiltonian of quantum electrodynamics, and has been implemented in the Octopus package [2]. The effects of the non-uniform transverse fields in the dynamics will be exemplified with several systems, including the Cherenkov radiation from an electronic wavepacket, core-level photoabsorption, and chiroptical activity.

[1] R. Jestädt, M. Ruggenthaler, M.J.T. Oliveira, A. Rubio, and H. Appel. Adv. Phys. 68:4, 225 (2019)

[2] N. Tancogne-Dejean, M.J.T. Oliveira, et al. J. Chem. Phys. 152, 124119 (2020)

Keywords: Ab initio quantum dynamics; Computational electrodynamics; Nanophotonics; Light-matter interactions