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Updated: Sep 11, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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应用空间组对称来加快在数值原子轨道的框架内的混合功能计算

Yu Cao1,2, Min-Ye Zhang1,3, Peize Lin1,4

  • 1Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.

Journal of chemical theory and computation
|August 11, 2025
PubMed
概括

本研究介绍了大型周期系中混合密度函数 (HDF) 计算的新算法. 通过利用空间群对称性,它显著加快了涉及k点和哈密尔顿构造的计算.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations13:56

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