420 citations · 4k across the 52 of their papers we have counts for
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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…
3D deep learning for enhanced atom probe tomography analysis of nanoscale microstructures
Jiwei Yu, Zhangwei Wang, Aparna Saksena +8
Quantitative analysis of microstructural features on the nanoscale, including precipitates, local chemical orderings (LCOs) or structural defects (e.g. stacking faults) plays a piv…
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
Sebastian Kokott, Florian Merz, Yi Yao +6
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing s…
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…
Machine learning-enabled tomographic imaging of chemical short-range atomic ordering
Yue Li, Timoteo Colnaghi, Yilun Gong +13
In solids, chemical short-range order (CSRO) refers to the self-organisation of atoms of certain species occupying specific crystal sites. CSRO is increasingly being envisaged as a…
Convolutional neural network-assisted recognition of nanoscale L12 ordered structures in face-centred cubic alloys
Yue Li, Xuyang Zhou, Timoteo Colnaghi +6
Nanoscale L12-type ordered structures are widely used in face-centred cubic (FCC) alloys to exploit their hardening capacity and thereby improve mechanical properties. These fine-s…