Publications

Atomic cluster expansion: Completeness, efficiency and stability

Dusson, G. and Bachmayr, M. and Csányi, G. and Drautz, R. and Etter, S. and van der Oord, C. and Ortner, C.

JOURNAL OF COMPUTATIONAL PHYSICS
Volume: 454 Pages:
DOI: 10.1016/j.jcp.2022.110946
Published: 2022

Abstract
The Atomic Cluster Expansion (Drautz (2019) [21]) 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. © 2022 Elsevier Inc.

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