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Article Dans Une Revue Journal of Computational Physics Année : 2022

Atomic Cluster Expansion: Completeness, Efficiency and Stability

Résumé

The Atomic Cluster Expansion (Drautz, Phys. Rev. B 99, 2019) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation invariant functions, particularly with an eye to modelling properties of atomistic systems. Our presentation extends the derivation by proposing a precomputation algorithm that yields immediate guarantees that a complete basis is obtained. We provide a fast recursive algorithm for efficient evaluation and illustrate its performance in numerical tests. Finally, we discuss generalisations and open challenges, particularly from a numerical stability perspective, around basis optimisation and parameter estimation, paving the way towards a comprehensive analysis of the convergence to a high-fidelity reference model.

Dates et versions

hal-02552898 , version 1 (23-04-2020)

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Geneviève Dusson, Markus Bachmayr, Gábor Csányi, Ralf Drautz, Simon Etter, et al.. Atomic Cluster Expansion: Completeness, Efficiency and Stability. Journal of Computational Physics, 2022. ⟨hal-02552898⟩
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