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Updated: Jul 16, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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基于对合集群双重方法的静态嵌入

Rahul Chakraborty1, Katharina Boguslawski1, Paweł Tecmer1

  • 1Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń, Grudziadzka 5, 87-100 Toruń, Poland. ptecmer@fizyka.umk.pl.

Physical chemistry chemical physics : PCCP
|September 14, 2023
PubMed
概括

本研究引入了一种新的量子嵌入方法,将波函数理论与密度函数理论 (WTF-in-DFT) 结合在密度函数理论 (WTF-in-DFT) 中,并配对集群倍数 (pCCD) 和配对集群校正. 这种方法在大型分子系统中准确地模拟了激发状态.

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