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

2022/08/25 by Volker Blüm, Blum, Volker, Mariana Rossi +5 · 1 citation
Chemical Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.2208.12335

openalex publication_date 2022/08/25 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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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