4 papers · 1 filter
Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids
Max GroÃmann, Marc Thieme, Malte Grunert +1
We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four variants using…
On the origin of bulk-related anisotropies in surface optical spectra
Max GroÃmann, Kai Daniel Hanke, Chris Yannic Bohlemann +4
Reflection anisotropy spectroscopy (RAS) is a powerful method for probing the optical properties of surfaces, used routinely in research and industrial applications, yet the origin…
Discovery of sustainable energy materials via the machine-learned material space
Malte Grunert, Max GroÃmann, Erich Runge
Does a machine learning model actually gain an understanding of the material space? We answer this question in the affirmative on the example of the OptiMate model, a graph attenti…
Modelling complex proton transport phenomena -- Exploring the limits of fine-tuning and transferability of foundational machine-learned force fields
Malte Grunert, Max GroÃmann, Jonas Hänseroth +5
The solid acids CsHPO and Cs(HPO)(HPO) pose significant challenges for the simulation of proton transport phenomena. In this work, we use the recent…