18 citations · 44 across the 7 of their papers we have counts for
Showing 2025Show all
3 papers · 1 filter
cond-mat.mtrl-sci2025★ 7 cited
Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids
Max Großmann, 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…
cond-mat.mtrl-sci2025★ 5 cited
Discovery of sustainable energy materials via the machine-learned material space
Malte Grunert, Max Großmann, 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…
physics.comp-ph2025★ 14 cited
Modelling complex proton transport phenomena -- Exploring the limits of fine-tuning and transferability of foundational machine-learned force fields
Malte Grunert, Max Großmann, 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…