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Updated: Jul 1, 2025

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复杂值K-Means集群的交互可分离密度适配算法大规模的混合功能启用 Ab Initio分子动力学模拟在平面波内

Shizhe Jiao1, Jielan Li1, Xinming Qin1

  • 1Hefei National Research Center for Physical Sciences at the Microscale, and Anhui Center for Applied Mathematics, University of Science and Technology of China, Hefei, Anhui 230026, China.

The journal of physical chemistry. A
|March 2, 2024
PubMed
概括

本研究引入了一种改进的K-平均集群方法,用于复杂值电子结构计算. 这种新方法提高了混合原始分子动力学模拟的准确性和稳定性,使得更大规模的计算成为可能.

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