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cond-mat.mtrl-sci2025★ 8 cited
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…
cond-mat.mtrl-sci2025
Materials Database from All-electron Hybrid Functional DFT Calculations
Akhil S. Nair, Lucas Foppa, Matthias Scheffler
Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases…