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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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仅使用ab initio数据进行DFT/MRCI哈密尔顿参数化:I. 价值激发状态激发状态

Teagan Shane Costain1, Victoria Ogden1, Simon P Neville2

  • 1Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada.

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

一个新的量子化学8 (QE8) 哈密尔顿提升了电子激发能量的计算. 这种先进的方法结合了密度函数理论和多参考配置交互,为核心和值激发提供了更高的准确性.

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