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Cited by 959

The DOI matches its Crossref record; 57 of the 57 references it cites were found in a registry or an index.

Atomic cluster expansion for accurate and transferable interatomic potentials

Drautz, Ralf·2019·Physical Review B
DOI 10.1103/physrevb.99.014104
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Abstract

The atomic cluster expansion is developed as a complete descriptor of the local atomic environment, including multicomponent materials, and its relation to a number of other descriptors and potentials is discussed. The effort for evaluating the atomic cluster expansion is shown to scale linearly with the number of neighbors, irrespective of the order of the expansion. Application to small Cu clusters demonstrates smooth convergence of the atomic cluster expansion to meV accuracy. By introducing nonlinear functions of the atomic cluster expansion an interatomic potential is obtained that is comparable in accuracy to state-of-the-art machine learning potentials. Because of the efficient convergence of the atomic cluster expansion relevant subspaces can be sampled uniformly and exhaustively. This is demonstrated by testing against a large database of density functional theory calculations for copper.

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Metadata

Authors
Drautz, R.
Venue
Physical Review B
Publisher
American Physical Society (APS)
Published
2019-01-08
Volume
99
Issue
1
ISSN
  • 2469-9950 (ISSN-L)
  • 2469-9969
DOI
10.1103/physrevb.99.014104
OpenAlex
W2910857709
Cited by
959
References
57
FWCI
13.81
Type
journal article
Language
en
Open access
closed

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