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Updated: Feb 14, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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哈特里-福克密度函数理论通过错误取消来处理素和素结合复合物的相互作用能量

Niraj Pangeni1, Chandra Shahi1, John P Perdew1

  • 1Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, USA.

The Journal of chemical physics
|February 13, 2026
PubMed
概括

哈特里-福克 (HF) 密度函数理论 (DFT) 通过取消功能驱动错误 (FE) 与非变量密度过局部化 (NVDO) 来减少分子能量错误. 这种取消机制,而不是HF密度的准确性,解释了HF-DFT在各种化学系统中的成功.

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