AES-Debye: an accurate, efficient and scalable engine for Debye scattering calculations

Panchi, N.; Kuckuk, S.; Wittmann, M.; Engel, M.; Leonardi, A.

doi:10.1107/S1600576726007429

Figure 6
Strong-scaling performance as a function of node count for a four-million atom system. Only the optimized implementation is shown. The performance loss due to communication overhead remains minimal (<5%) over the tested range.

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 59| Part 5| October 2026|

https://doi.org/10.1107/S1600576726007429

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