Atomic cluster expansion: completeness, efficiency and stability

DOI10.1016/j.jcp.2022.110946OpenAlexW3044111935MaRDI QIDQ2133699

Geneviève Dusson, Markus Bachmayr, Gábor Csányi, Cas van der Oord, Simon Etter, Ralf Drautz, Christoph Ortner

Publication date: 5 May 2022

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1911.03550

zbMATH Keywords

polynomial approximationspherical harmonicssymmetric functionsinteratomic potentialsisometry and permutation invariance

Mathematics Subject Classification ID

Numerical methods for partial differential equations, boundary value problems (65Nxx) Approximations and expansions (41Axx) Applications of quantum theory to specific physical systems (81Vxx)

Related Items (7)

Body-ordered approximations of atomic properties ⋮ A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials ⋮ On the uniqueness of Gibbs distributions with a non-negative and subcritical pair potential ⋮ A theoretical case study of the generalization of machine-learned potentials ⋮ Polynomial approximation of symmetric functions ⋮ A Multilevel Method for Many-Electron Schrödinger Equations Based on the Atomic Cluster Expansion ⋮ Proper orthogonal descriptors for efficient and accurate interatomic potentials

Uses Software

• SphericalHarmonics.jl

Cites Work

• Computational invariant theory. With two appendices by Vladimir L. Popov and an addendum by Nobert A. Campo and Vladimir L. Popov
• Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
• QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model
• Analytic Extensions of Differentiable Functions Defined in Closed Sets
• Locality of interatomic forces in tight binding models for insulators
• Tensor Spaces and Numerical Tensor Calculus
• Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials
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