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Updated: Jul 12, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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对于垂直激发能量的线性对密度功能理论

Matthew R Hennefarth, Daniel S King, Laura Gagliardi1

  • 1Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, Illinois 60439, United States.

Journal of chemical theory and computation
|October 25, 2023
PubMed
概括

线性对密度函数理论 (L-PDFT) 准确预测垂直电子激发,匹配多配置PDFT性能. 这种方法为计算激发状态提供了计算优势,特别是在涉及许多状态的情况下.

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Tetrahedral Complexes
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