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Updated: Jun 25, 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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大小一致性和轨道不变性问题由VQE-UCCSD与FMO方案计算所揭示

Kenji Sugisaki1,2,3, Tatsuya Nakano4, Yuji Mochizuki5,6

  • 1Graduate School of Science and Technology, Keio University, Kawasaki, Japan.

Journal of computational chemistry
|May 25, 2024
PubMed
概括

局部化分子轨道使用碎片分子轨道 (FMO) 方法与变量量子自溶解器 (VQE) 合集群改进了量子化学计算. 对于更大的量子系统,GPU加速显著加快了这些模拟.

关键词:
我们的GPU是GPU的GPU拖拉机错误 拖拉机错误在UCC中,UCC是UCC.碎片分子轨道的分子碎片.变量量子本身可以解决问题.

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