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Updated: Jul 2, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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相对主义哈密尔顿主义者的统一构造

Wenjian Liu1

  • 1Qingdao Institute for Theoretical and Computational Sciences, School of Chemistry and Chemical Engineering, Shandong University, Qingdao, Shandong 266237, People's Republic of China.

The Journal of chemical physics
|February 28, 2024
PubMed
概括

这项研究统一了相对论的哈特里-福克方程 (四个组成部分,准四个组成部分和精确的两个组成部分),使用小组件旋转器的近似值. 这些方法实现了相同的准确性,使有效的相对论量子化学计算成为可能.

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