Georg Kresse

collaborators

4 papers

cond-mat.mtrl-sci2025

Machine Learning Study of Surface Reconstructions of the Cu $_{2}$ O(111) Surface

Payal Wadhwa, Michael Schmid, Georg Kresse

The atomic structure of the most stable reconstructed surface of cuprous oxide (Cu $_{2}$ O)(111) surface has been a longstanding topic of debate. In this study, we develop on-the-fl…

cond-mat.mtrl-sci2024

Core-hole induced misalignment between Van-Hove singularities and K-edge fine structure in carbon nanotubes

Martin Unzog, Alexey Tal, Pedro Melo +4

We investigate the relationship between the K-edge fine structure of isolated single-wall carbon nanotubes (SWCNTs) and the Van Hove singularities (VHSs) in the conduction band den…

cond-mat.mtrl-sci2024

Density-Based Long-Range Electrostatic Descriptors for Machine Learning Force Fields

Carolin Faller, Merzuk Kaltak, Georg Kresse

This study presents a long-range descriptor for machine learning force fields (MLFFs) that maintains translational and rotational symmetry, similar to short-range descriptors while…

cond-mat.mtrl-sci2024

Stoichiometric reconstruction of the Al $_{2}$ O $_{3}$ (0001) surface

Johanna I. Hütner, Andrea Conti, David Kugler +5

Macroscopic properties of materials stem from fundamental atomic-scale details, yet for insulators, resolving surface structures remains a challenge. The basal (0001) plane of $α$ -…

Machine Learning Study of Surface Reconstructions of the Cu2​O(111) Surface

Core-hole induced misalignment between Van-Hove singularities and K-edge fine structure in carbon nanotubes

Density-Based Long-Range Electrostatic Descriptors for Machine Learning Force Fields

Stoichiometric reconstruction of the Al2​O3​(0001) surface

Machine Learning Study of Surface Reconstructions of the Cu $_{2}$ O(111) Surface

Stoichiometric reconstruction of the Al $_{2}$ O $_{3}$ (0001) surface