The FHI-aims code: all-electron, ab initio materials simulations towards the 
exascale

Blum, V.; Rossi, M.; Kokott, S.; Scheffler, M.

doi:10.1088/1361-651X/acdf06

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The FHI-aims code: all-electron, ab initio materials simulations towards the exascale

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Rossi, M.
The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS Adlershof of the Humboldt Universität zu Berlin;
Simulations from Ab Initio Approaches, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

External Resource

https://arxiv.org/abs/2209.12747
(Preprint)

https://doi.org/10.1088/1361-651X/acdf06
(Publisher version)

https://arxiv.org/abs/2208.12335
(Preprint)

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Gavini_2023_Modelling_Simul._Mater._Sci._Eng._31_063301.pdf
(Publisher version), 49MB

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Citation

Blum, V., Rossi, M., Kokott, S., & Scheffler, M. (2023). The FHI-aims code: all-electron, ab initio materials simulations towards the exascale. Modelling and Simulation in Materials Science and Engineering, 31(6): 063301. doi:10.1088/1361-651X/acdf06.

Cite as: https://hdl.handle.net/21.11116/0000-000B-29BE-2

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.