原子团簇扩展（PACE）的高性能实现：在铜和硅上的应用
Performant implementation of the atomic cluster expansion (PACE): Application to copper and silicon
摘要：
原子团簇展开式是原子能量在多原子基函数中的一般多项式展开式。在这里，我们实现了原子团簇扩展的高性能C++代码\verb +PACE+，适用于大规模的原子模拟。我们简要地回顾了原子团簇的膨胀，并给出了详细的能量和力的表达式，以及有效的算法，为他们的评估。我们证明了在\verb +PACE+中实现的原子团簇扩展将先前建立的机器学习原子间势的帕累托前沿转移到更快，更准确的计算上。此外，通用参数化铜和硅，并详细评估。我们发现，新的Cu和Si电位显着提高了最好的高精度大规模原子模拟的潜力。
英文摘要：
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code \verb+PACE+ that is suitable for use in large scale atomistic simulations. We briefly review the atomic cluster expansion and give detailed expressions for energies and forces as well as efficient algorithms for their evaluation. We demonstrate that the atomic cluster expansion as implemented in \verb+PACE+ shifts a previously established Pareto front for machine learning interatomic potentials towards faster and more accurate calculations. Moreover, general purpose parameterizations are presented for copper and silicon and evaluated in detail. We show that the new Cu and Si potentials significantly improve on the best available potentials for highly accurate large-scale atomistic simulations.
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