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Updated: Sep 16, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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多体扰动理论与混合密度函数理论的起点,由适应性压缩交换加速

Victor Wen-Zhe Yu1, Marco Govoni1,2,3

  • 1Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, USA.

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

适应式压缩交换 (ACE) 运算符显著加快了诸如G0W0和Bethe-Salpeter方程 (BSE) 这样的多体扰动理论 (MBPT) 计算. 这种方法可以节省电子结构属性的可控制错误的计算成本.

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