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-ph2024
Coupled-cluster theory for the ground state and for excitations
Andreas Grüneis, Evgeny Moerman, Matthias Scheffler +2
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to exte…