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Updated: Jan 15, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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来自时间依赖密度功能响应理论的激发状态密度

Anna Baranova1, Neepa T Maitra1

  • 1Department of Physics, Rutgers University, Newark, New Jersey 07102, United States.

Journal of chemical theory and computation
|October 10, 2025
PubMed
概括

研究人员开发了一种新方法来计算现实空间中的兴奋状态密度,使用服装的时间依赖密度函数理论 (TDDFT). 这种方法准确地捕捉了双激发特征,改善了各种近似的密度计算.

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