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Updated: Jun 14, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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核磁共振屏蔽的低缩放,高效和内存优化计算在随机相近似方法中使用Cholesky分解密度和减弱库伦度量

Viktoria Drontschenko1, Christian Ochsenfeld1,2

  • 1Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), D-81377 Munich, Germany.

The journal of physical chemistry. A
|September 6, 2024
PubMed
概括

本研究提出了一种有效的计算方法,用于核磁共振 (NMR) 屏蔽张量器,使用随机相近似 (RPA). 这种新方法可以对更大的分子系统进行准确的计算,从而推进计算化学.

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