Real-time solutions of coupled Ehrenfest-Maxwell-Pauli-Kohn-Sham equations: fundamentals, implementation, and nano-optical applications

Understand

We present the theoretical foundations and the implementation details of a density-functional approach for coupled photons, electrons, and effective nuclei in non-relativistic quantum electrodynamics.

• Starting point of the formalism is a generalization of the Pauli-Fierz field theory for which we establish a one-to-one correspondence between external fields and internal variables.
• Based on this correspondence, we introduce a Kohn-Sham construction which provides a computationally feasible approach for ab-initio light-matter interactions.
• In the mean-field limit for the effective nuclei the formalism reduces to coupled Ehrenfest-Maxwell-Pauli-Kohn-Sham equations.