2 papers
cond-mat.mtrl-sci2026
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…
physics.chem-ph2025
Accuracy of Charge Densities in Electronic Structure Calculations
Moritz Gubler, Moritz R. Schäfer, Jörg Behler +1
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particula…