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Updated: Sep 19, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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使用无矩阵张量网络优化来构建一个缩小尺度和强大的二阶模拟器-位集理论.

Karl Pierce1, Miguel Morales1

  • 1Center for Computational Quantum Physics, Flatiron Institute, 162 fifth Ave., New York 10010, New York, United States.

Journal of chemical theory and computation
|June 4, 2025
PubMed
概括

本研究介绍了一种有效的方法,它结合了正规的多分解 (CPD) 和张量超收缩 (THC) 来进行电子结构计算. 新方法显著降低了拉普拉斯变换MP2方法的计算成本和内存使用量.

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