3 papers
cond-mat.mtrl-sci2025
Two-dimensional materials as ideal substrates for molecular quantum emitters
Haiyuan Wang, Nicolas Stenger, Peder Lyngby +3
The generation and manipulation of non-classical states of light is central to quantum technologies. Color centers in insulators have been extensively studied for single-photon gen…
cond-mat.mtrl-sci2025
Dispersion-corrected Machine Learning Potentials for 2D van der Waals Materials
Mikkel Ohm Sauer, Peder Meisner Lyngby, Kristian Sommer Thygesen
Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio…
cond-mat.mtrl-sci2024
Bayesian optimization of atomic structures with prior probabilities from universal interatomic potentials
Peder Lyngby, Casper Larsen, Karsten Wedel Jacobsen
The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often strug…