M11pz:一个非局部的元函数,具有零哈特里-福克交换,并且对化学能量和结构具有广泛的准确性

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Updated: Jul 8, 2025

Author Spotlight: Functionalizing Metal-Organic Frameworks: Advancements, Challenges, and the Power of Post-Synthetic Ligand Exchange
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Published on: June 23, 2023

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Siriluk Kanchanakungwankul1, Pragya Verma1, Benjamin G Janesko2

  • 1Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.

Journal of chemical theory and computation
|December 14, 2023
PubMed
概括

我们介绍了M11pz,这是Kohn-Sham密度函数理论的新交换相关函数. M11pz通过使用特定的术语而不是Hartree-Fock交换来提高强相关系统的准确性.

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