Kohn-Sham Approach to Quantum Electrodynamical Density Functional Theory: Exact Time-Dependent Effective Potentials in Real Space

TL;DR

This paper develops a method to compute exact time-dependent Kohn-Sham potentials in quantum electrodynamical density functional theory, revealing quantum-specific features of light-matter interactions in real space.

Contribution

It introduces a fixed-point inversion scheme to construct exact electron-photon potentials, highlighting quantum effects beyond classical light-matter interaction models.

Findings

Identifies peak and step structures in potentials due to quantum light effects

Demonstrates modifications needed for classical dipole interactions in quantum regimes

Provides a numerical framework for exact potential construction in QEDFT

Abstract

The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system which consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. While the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential which mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light, i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real-space in order to take the quantum nature of the electromagnetic field fully into account.