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Updated: Jul 11, 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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从量子电路模拟中采集的减少密度矩阵中的统计错误以及对多参考扰动理论的影响

Soichiro Nishio1, Yuki Oba1, Yuki Kurashige1

  • 1Department of Chemistry, Graduate School of Science, Kyoto University, Kitashirakawa Oiwake-cho, Sakyo-ku Kyoto, 606-8502, Japan. kura@kuchem.kyoto-u.ac.jp.

Physical chemistry chemical physics : PCCP
|November 6, 2023
PubMed
概括

来自量子模拟的减少密度矩阵 (RDM) 的统计错误随着RDM顺序和激发状态的增加而增加. 高级RDM需要更少的镜头,从而实现高效的多参数理论计算.

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