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arXiv · 2208.12335

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

Volker Blum·Mariana Rossi·Sebastian Kokott·Matthias Scheffler
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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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Volker Blum, Mariana Rossi, Sebastian Kokott, Matthias Scheffler. 2022-08-25. The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale. https://arxiv.org/abs/2208.12335

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