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融合分析和预测,以优化相互电网:第一原则和机器学习研究研究.

Jinyoung Byun1, Donggeon Lee2,3, Euyheon Hwang2

  • 1Department of Nano Engineering, Sungkyunkwan University, Suwon 16419, South Korea.

The journal of physical chemistry. A
|December 17, 2024
PubMed
概括

确定正确的互换网格密度对于精确的密度函数理论 (DFT) 计算至关重要. 机器学习模型根据材料特性预测最佳的网格大小,改进高通量计算.

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