将密度纠正密度函数理论扩展到大型分子系统

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Updated: Jun 1, 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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Youngsam Kim1, Mingyu Sim1, Minhyeok Lee1

  • 1Department of Chemistry, Yonsei University, 50 Yonsei-ro, Seodaemun-gu, Seoul 03722, Korea.

The journal of physical chemistry letters
|January 21, 2025
PubMed
概括

密度校正密度函数理论 (DC-DFT) 的计算使用双基法使得更高效. 这种方法加速了大型分子系统的哈特里-福克 (HF) 密度估计,增强了计算化学研究.

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