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Updated: Jun 24, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Published on: May 27, 2020

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相对论道格拉斯-克罗尔-赫斯计算的超细相互作用在第一原则的多引用方法

Aleksander L Wysocki1, Kyungwha Park1

  • 1Department of Physics, Virginia Tech, Blacksburg, Virginia 24061, USA.

The Journal of chemical physics
|June 10, 2024
PubMed
概括

使用道格拉斯-克罗尔-赫斯理论的新相对论磁性超细相互作用方法改善了原子和分子系统的计算. 这种方法准确地预测了超细合参数,特别是对于重元素和单分子磁铁.

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