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Updated: Jan 18, 2026

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水的密度等边:vdW-DF-cx和RPBE-D3的比较研究

Nina Bučková1, Nico Unglert1, Johannes Schörghuber1

  • 1Institute of Materials Chemistry, Vienna University of Technology, Vienna, Austria.

The Journal of chemical physics
|September 8, 2025
PubMed
概括

密度函数理论 (DFT) 努力模拟水的特性. 与RPBE-D3相比,VDW-DF-cx功能显示了较好的水密度预测,尽管它略高估计了最大密度温度.

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