NQCP Life in Quantum - Ass. Professor Mark Kamper Svendsen, NQCP Niels Bohr Institute

Modeling Light-Matter Interactions: From Material Discovery to Device Design

In this talk, I will present the Theory & Simulation team at NQCP and outline our role within the NQCP programme. In the team we employ computational modelling across many different scales to inform device design. 

After the overall introduction to the team, I will focus on modeling of light-matter interactions. I will illustrate how we can use first principles modelling methods to inform different levels of device design – from material discovery to device requirements [1-4]. If time permits, I will also discuss an intriguing prospect of modifying chemical and material properties using strong light-matter interactions. To this end, I will introduce the framework of quantum electrodynamical density functional theory (QEDFT) and present some of our recent computational results [5-8].

[1] Svendsen, Mark K., et al. "Computational discovery and experimental demonstration of boron phosphide ultraviolet nanoresonators." Advanced Optical Materials 10.16 (2022): 2200422.

[2] Kangsabanik, Jiban, Svendsen, Mark K., et al. "Indirect band gap semiconductors for thin-film photovoltaics: high-throughput calculation of phonon-assisted absorption." Journal of the American Chemical Society 144.43 (2022): 19872-19883.

[3] Zambrana-Puyalto, Xavier, Svendsen, Mark K., et al. "Computational discovery of high-refractive-index van der Waals materials: The case of HfS₂." arXiv preprint arXiv:2502.09144 (2025).

[4] Svendsen, Mark K., Iles-Smith, Jake, et. al. "On-demand heralded MIR single-photon source using a cascaded quantum system." arXiv preprint arXiv:2405.12777 (2024).

[5] Svendsen, Mark Kamper, et al. "Combining density functional theory with macroscopic QED for quantum light-matter interactions in 2D materials." Nature communications 12.1 (2021): 2778.

[6] Svendsen, Mark Kamper, et al. "Ab initio calculations of quantum light–matter interactions in general electromagnetic environments." Journal of Chemical Theory and Computation 20.2 (2024): 926-936.

[7] Lu, I-Te, et al. "Cavity-enhanced superconductivity in MgB2 from first-principles quantum electrodynamics (QEDFT)." Proceedings of the National Academy of Sciences 121.50 (2024): e2415061121.