8 citations · 8 across the 1 of their papers we have counts for
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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…
Solvers for Large-Scale Electronic Structure Theory: ELPA and ELSI
Petr Karpov, Andreas Marek, Tobias Melson +14
In this contribution, we give an overview of the ELPA library and ELSI interface, which are crucial elements for large-scale electronic structure calculations in FHI-aims. ELPA is…
Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations
Pavel Stishenko, Adam McSloy, Berk Onat +4
Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for great…