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Updated: Jun 27, 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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扩展的N中心集体密度功能理论双电子激发的功能理论

Filip Cernatic1, Emmanuel Fromager1

  • 1Laboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, Strasbourg, France.

Journal of computational chemistry
|May 3, 2024
PubMed
概括

这项研究将集合密度函数理论扩展到精确模型电子激发,包括双重激发. 它揭示了两电子哈巴德二极管模型中的状态反转和模糊激发分类.

关键词:
密度函数理论密度函数理论衍生品的不连续性双重激发是一种双重激发.扩展的N-中心集成.

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