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Updated: Jul 7, 2025

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来自无轨道密度函数理论的Kohn-Sham准确度通过Δ-机器学习

Shashikant Kumar1, Xin Jing1,2, John E Pask3

  • 1College of Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.

The Journal of chemical physics
|December 26, 2023
PubMed
概括

一个新的机器学习模型增强了无轨密度函数理论 (DFT) 计算,以实现Kohn-Sham准确性. 这种方法提高了分子动力学模拟和材料科学应用的准确性和效率.

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