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Updated: May 23, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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在密度功能多体扩张中解开错误源

Dustin R Broderick1, John M Herbert1

  • 1Department of Chemistry & Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States.

The journal of physical chemistry letters
|March 7, 2025
PubMed
概括

在使用具有现代密度函数近似的标准网格时,多体扩张会放大电子结构计算中的错误. 这加剧了移位错误,需要更密集的网格来缓解计算化学中的问题.

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