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Updated: Jun 27, 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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使用多分辨率分析和量子计算的范围分离密度函数理论

Nicolas Poirier1,2, Jakob S Kottmann3, Alán Aspuru-Guzik4,5,6,7

  • 1Department of Mechanical Engineering, McGill University, Montreal, Quebec, Canada.

Journal of computational chemistry
|May 6, 2024
PubMed
概括

研究人员通过使用范围分离密度函数理论 (RS-DFT) 和对自然轨道 (PNO) 来分割分子系统来降低量子化学计算的计算成本. 这种方法需要更少的量子比特来准确地计算量子计算机上的基本状态能量.

关键词:
在 Ab initio 计算过程中,密度的功能计算密度的计算.多分辨率分析分析量子计算是一种量子计算.变量量子本身可以解决问题.

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