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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-sci2024
Efficient structural relaxation based on the random phase approximation: Applications to the water clusters
Muhammad N. Tahir, Honghui Shang, Jia Li +1
We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the lo…