Max Großmann

collaborators

3 papers

cond-mat.mtrl-sci2025

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 $G W$ variants $-$ $G_{0} W_{0}$ using…

cond-mat.mtrl-sci2025

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

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 CsH $_{2}$ PO $_{4}$ and Cs $_{7}$ (H $_{4}$ PO $_{4}$ )(H $_{2}$ PO $_{4}$ ) $_{8}$ pose significant challenges for the simulation of proton transport phenomena. In this work, we use the recent…