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Updated: Jul 6, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

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捕捉电子-电子尖端与合常数平均交换-相关性孔:胡克原子的一个案例研究

Lin Hou1, Tom J P Irons2, Yanyong Wang1

  • 1Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, USA.

The Journal of chemical physics
|January 5, 2024
PubMed
概括

这项研究用结合集群单双 (CCSD) 计算量化了胡克原子中的交换相关性 (XC) 洞. 结果显示,在这个模型系统中,XC洞的基准集不完整性误差比点误差更为显著.

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