Full minimal coupling Maxwell-TDDFT: an ab initio framework for light-matter 
phenomena beyond the dipole approximation

Bonafé, F.; Albar, E. I.; Ohlmann, S. T.; Kosheleva, V.; Bustamante, C.; Troisi, F.; Rubio, A.; Appel, H.

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Full minimal coupling Maxwell-TDDFT: an ab initio framework for light-matter phenomena beyond the dipole approximation

MPS-Authors

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Bonafé, F.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons292177

Albar, E. I.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons287986

Kosheleva, V.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons298992

Bustamante, C.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons301783

Troisi, F.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons22028

Rubio, A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;
Center for Computational Quantum Physics (CCQ), The Flatiron Institute;

/persons/resource/persons21304

Appel, H.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

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https://arxiv.org/abs/2409.08959
(Preprint)

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2409.08959v2.pdf
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Citation

Bonafé, F., Albar, E. I., Ohlmann, S. T., Kosheleva, V., Bustamante, C., Troisi, F., et al. (2024). Full minimal coupling Maxwell-TDDFT: an ab initio framework for light-matter phenomena beyond the dipole approximation.

Cite as: https://hdl.handle.net/21.11116/0000-000F-D77F-1

Abstract

We report the first ab initio, non-relativistic QED method that couples light and matter self-consistently beyond the electric dipole approximation and without multipolar truncations. This method is based on an extension of the Maxwell-Pauli-Kohn-Sham approach to a full minimal coupling Hamiltonian, where the space- and time-dependent vector potential is coupled to the matter system, and its back-reaction to the radiated fields is generated by the full current density. The implementation in the open-source Octopus code is designed for massively-parallel multiscale simulations considering different grid spacings for the Maxwell and matter subsystems. Here, we show the first applications of this framework to simulate renormalized Cherenkov radiation of an electronic wavepacket, magnetooptical effects with non-chiral light in non-chiral molecular systems, and renormalized plasmonic modes in a nanoplasmonic dimer. We show that in some cases the beyond-dipole effects can not be captured by a multipolar expansion Hamiltonian in the length gauge. Finally, we discuss further opportunities enabled by the framework in the field of twisted light and orbital angular momentum, inelastic light scattering and strong field physics.