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Updated: May 22, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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局部轨道缩放校正对线性响应时间依赖密度的功能近似

Ye Li1, Chen Li1

  • 1Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.

Journal of chemical theory and computation
|May 20, 2025
PubMed
概括

局部轨道缩放校正 (LOSC) 方法改善了时间依赖密度函数理论 (TDDFT) 中的激发能量计算. 这种方法减少了Rydberg和电荷转移激发的误差,对大型系统显示出希望.

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