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arxiv: 2208.12335 · v1 · pith:35KW2GGBnew · submitted 2022-08-25 · ❄️ cond-mat.mtrl-sci · physics.comp-ph

The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale

Volker Blum , Mariana Rossi , Sebastian Kokott , Matthias Scheffler This is my paper
classification ❄️ cond-mat.mtrl-sci physics.comp-ph
keywords all-electronfhi-aimsinitioartificialatom-centeredbroadcalculationscapabilities
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FHI-aims is a quantum mechanics software package based on numeric atom-centered orbitals (NAOs) with broad capabilities for all-electron electronic-structure calculations and ab initio molecular dynamics. It also connects to workflows for multi-scale and artificial intelligence modeling.

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