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cond-mat.mtrl-sci2026★ 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
Efficient band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
Rémi Pasquier, MarÃa Camarasa-Gómez, Anna-Sophia Hehn +2
We present a space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density respon…