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Updated: May 28, 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

Published on: April 8, 2020

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使用减少密度矩阵加速逆Kohn-Sham计算

Bikash Kanungo1, Soumi Tribedi2, Paul M Zimmerman2

  • 1Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA.

The Journal of chemical physics
|February 14, 2025
PubMed
概括

这项研究结合了Ryabinkin-Kohut-Staroverov (RKS) 和Kanungo-Zimmerman-Gavini (KZG) 方法,以进行高效和准确的交换相关性 (XC) 潜在计算. 使用RKS作为KZG的初始猜测可以显著加快计算速度,同时保持高精度.

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