169 citations · 854 across the 22 of their papers we have counts for
22 papers
Towards Non-van der Waals 2D Topological Insulators
Mani Lokamani, Gustav Bihlmayer, Gregor Michalicek +3
Non-van der Waals two-dimensional (2D) materials derived from strongly bonded non-layered crystals have recently emerged as a novel and rising platform for nanoscale research. Whil…
Implementation and application of a DFT approach within the all-electron FLAPW method
Wejdan Beida, Gustav Bihlmayer, Christoph Friedrich +3
We present an implementation of the density-functional theory DFT formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as impleme…
Application of batch learning for boosting high-throughput ab initio success rates and reducing computational effort required using data-driven processes
Robin Hilgers, Daniel Wortmann, Stefan Blügel
The increased availability of computing time, in recent years, allows for systematic high-throughput studies of material classes with the purpose of both screening for materials wi…
Machine Learning-based estimation and explainable artificial intelligence-supported interpretation of the critical temperature from magnetic ab initio Heusler alloys data
Robin Hilgers, Daniel Wortmann, Stefan Blügel
Machine Learning (ML) has impacted numerous areas of materials science, most prominently improving molecular simulations, where force fields were trained on previously relaxed stru…
Phonons from Density-Functional Perturbation Theory using the All-Electron Full-Potential Linearized Augmented Plane-Wave Method FLEUR
Christian-Roman Gerhorst, Alexander Neukirchen, Daniel A. Klüppelberg +5
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-a…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…