68 citations · 105 across the 6 of their papers we have counts for
6 papers
Machine Learning Study of Surface Reconstructions of the CuO(111) Surface
Payal Wadhwa, Michael Schmid, Georg Kresse
The atomic structure of the most stable reconstructed surface of cuprous oxide (CuO)(111) surface has been a longstanding topic of debate. In this study, we develop on-the-fl…
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…
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…
Stoichiometric reconstruction of the AlO(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 -…
Layer-by-layer phase transformation in TiO revealed by machine learning molecular dynamics simulations
Mingfeng Liu, Jiantao Wang, Junwei Hu +11
Reconstructive phase transitions involving breaking and reconstruction of primary chemical bonds are ubiquitous and important for many technological applications. In contrast to di…
Screened exchange corrections to the random phase approximation from many-body perturbation theory
Felix Hummel, Andreas Grüneis, Georg Kresse +1
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part fr…