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Updated: Jun 16, 2025

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小基数集密度函数理论方法用于经济高效的大规模冷凝物质模拟

Elisabeth Keller1,2, Jack Morgenstein3, Karsten Reuter1

  • 1Fritz Haber Institute of the Max Planck Society, Berlin, Germany.

The Journal of chemical physics
|August 15, 2024
PubMed
概括

本研究介绍了一种有效的计算方法,用于预测固体材料结构. 一种经过纠正的密度函数理论方法可以提高周期表中键长度的准确性.

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