8 citations · 13 across the 4 of their papers we have counts for
6 papers
Automated Dislocation Detection in Electron Channelling Contrast Imaging: A Comparative Study of Rule-Based, Neural Network, and Deep Learning Approaches
A. Holmes, C. Trager-Cowan, J. Bruckbauer +1
Quantifying threading dislocations in semiconductor materials via electron channelling contrast imaging (ECCI) is heavily bottlenecked by slow manual analysis. This work benchmarks…
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…
Solvers for Large-Scale Electronic Structure Theory: ELPA and ELSI
Petr Karpov, Andreas Marek, Tobias Melson +14
In this contribution, we give an overview of the ELPA library and ELSI interface, which are crucial elements for large-scale electronic structure calculations in FHI-aims. ELPA is…
Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight-binding
Tammo van der Heide, Ben Hourahine, Bálint Aradi +2
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization a…
Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations
Pavel Stishenko, Adam McSloy, Berk Onat +4
Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for great…
A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron-nuclear dynamics and pump-probe spectroscopy simulations
Franco P. Bonafé, Bálint Aradi, Ben Hourahine +4
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature…