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Updated: Jun 14, 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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参考CC3 有机染色体的激发能:TD-DFT,BSE/GW和波函数方法的基准测试

Iryna Knysh1, Filippo Lipparini2, Aymeric Blondel1

  • 1Nantes Université, CNRS, CEISAM UMR 6230, F-44000 Nantes, France.

Journal of chemical theory and computation
|September 5, 2024
PubMed
概括

这项研究对计算方法进行了基准测试,用于计算有机染料中垂直过渡能量. CC2和ADC ((2.5) 方法为大型系统提供了最佳的精度,为染料化学应用提供可靠的激发能.

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