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Updated: May 12, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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扩散基础集的难题:对准确性来说是一种祝福,但对稀疏性来说是一种诅咒

Henryk Laqua1, Linus Bjarne Dittmer1,2, Martin Head-Gordon1

  • 1Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA.

The Journal of chemical physics
|May 9, 2025
PubMed
概括

扩散基数组改善了相互作用能量计算,但降低了单粒子密度矩阵 (1-PDM) 的稀疏性. 这种"稀缺的诅咒"是一种基础集合的工件,由更大的集合加剧,但可以通过特定的纠正来减轻.

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