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Updated: May 20, 2025

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对于第四代高维神经网络潜力的代电荷平衡

Emir Kocer1,2, Andreas Singraber3, Jonas A Finkler4

  • 1Lehrstuhl für Theoretische Chemie II, Ruhr-Universität Bochum, 44780 Bochum, Germany.

The Journal of chemical physics
|March 25, 2025
PubMed
概括

我们开发了一种用于机器学习潜力的代电荷平衡方法 (iQEq),提高了涉及电荷转移的大规模分子动力学模拟的计算效率. 这种方法可以二次扩展,使复杂的模拟更容易获得.

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