7.5k citations · 17.6k across the 81 of their papers we have counts for
81 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Ternary Phase Diagram of Nitrogen Doped Lutetium Hydrides
Moritz Gubler, Marco Krummenacher, Jonas A. Finkler +1
This paper presents the results of an extensive structural search of ternary solids containing lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable struc…
Accurate Fourth-Generation Machine Learning Potentials by Electrostatic Embedding
Tsz Wai Ko, Jonas A. Finkler, Stefan Goedecker +1
In recent years, significant progress has been made in the development of machine learning potentials (MLPs) for atomistic simulations with applications in many fields from chemist…
Targeting high symmetry in structure predictions by biasing the potential energy surface
Hannes Huber, Martin Sommer, Moritz Gubler +1
Ground state structures found in nature are in many cases of high symmetry. But structure prediction methods typically render only a small fraction of high symmetry structures. Esp…
Efficient variable cell shape geometry optimization
Moritz Gubler, Marco Krummenacher, Hannes Huber +1
A fast and reliable geometry optimization algorithm is presented that optimizes atomic positions and lattice vectors simultaneously. Using a series of benchmarks, it is shown that…
Missing theoretical evidence for conventional room temperature superconductivity in low enthalpy structures of carbonaceous sulfur hydrides
Moritz Gubler, José A. Flores-Livas, Anton Kozhevnikov +1
To elucidate the geometric structure of the putative room temperature superconductor, carbonaceous sulfur hydride, at high pressure, we present the results of an extensive computat…