476 citations
- New York UniversityUS42 papers
- Courant Institute of Mathematical SciencesUS13 papers
- Centre National de la Recherche ScientifiqueFR12 papers
- Fraunhofer Institute for Integrated CircuitsDE12 papers
- University of KonstanzDE12 papers
- University of StuttgartDE12 papers
- Technische Universität BerlinDE10 papers
- Universität HamburgDE10 papers
- Humboldt-Universität zu BerlinDE9 papers
- Occidental CollegeUS9 papers
- Chemnitz University of TechnologyDE8 papers
- Freie Universität BerlinDE8 papers
34 papers · 1 filter
Hierarchical Interdiffusion Kinetics in Nanoscale Ni/Al Multilayers
S. S. Riegler, I. Gallino, N. J. Peter +11
Reactive metallic multilayers store chemical energy that can be released rapidly through interdiffusion and intermetallic formation. Predictive control of this heat release require…
Broken neural scaling laws in materials science
Max Großmann, Malte Grunert, Erich Runge
In materials science, data are scarce and expensive to generate, whether computationally or experimentally. Therefore, it is crucial to identify how model performance scales with d…
Large-scale cooperative sulfur vacancy dynamics in two-dimensional MoS2 from machine learning interatomic potentials
Aaron Flötotto, Benjamin Spetzler, Rose von Stackelberg +3
The formation of extended sulfur vacancies in MoS2 monolayers is closely associated with catalytic activity and may also be the basis for its memristive behavior. Nanosecond-scale…
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…
On the origin of bulk-related anisotropies in surface optical spectra
Max Großmann, 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 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…