Dresden 2020 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 34: Computational Materials Modelling - Matter-Particle Interaction

MM 34.4: Talk

Wednesday, March 18, 2020, 11:00–11:15, IFW D

Quantum mechanical modelling of light-matter interactions — •Mark Kamper Svendsen and Kristian Sommer Thygesen — Technical University of Denmark, Kgs. Lyngby, Denmark

First-principles calculations based on density functional theory (DFT) have been pivotal for our understanding of the chemical, thermodynamic, and electronic properties of materials close to their ground state. However, when it comes to interaction with light such calculations are challenged in two important ways: First, the description of the electronic excited states is much more involved than the description of the ground state. In particular, collective excited states such as excitons or plasmons are challenging and not well described by standard DFT. Secondly, the light field is usually treated classically, and the quantum description is retained only for the electrons. This approximation can be justified in situations where the photon number is very large. However, in cases where the photon number is low and the field amplitude large, e.g. in cavities or near plasmonic structures, the quantum nature of the light field cannot be ignored.
We present a fully quantum mechanical model of the coupling between confined optical modes such as graphene plasmons and transitions in solid state systems. The model uses existing ab-inito methods to calculate the material properties and then uses those as input for accurate models of the light-matter interaction based on Macroscopic quantum electrodynamics.