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Updated: Jul 24, 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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核心激发状态和X射线吸收光谱来自多参考代数图形构造理论的多参考代数图形构造理论

Ilia M Mazin1, Alexander Yu Sokolov1

  • 1Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States.

Journal of chemical theory and computation
|July 7, 2023
PubMed
概括

我们开发了多参考代数图形构造理论 (MR-ADC) 来模拟核心激发状态和X射线吸收光谱 (XAS). MR-ADC准确地模拟了多重参考系统,优于对臭氧等复杂分子的单一参考方法.

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