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Updated: Jun 28, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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超越探索的功能:两个光子吸收的计算之旅

Ismael A Elayan1, Laura Rib1, Rodrigo A Mendes1,2

  • 1Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2, Canada.

Journal of chemical theory and computation
|April 22, 2024
PubMed
概括

本研究评估了19种密度函数理论 (DFT) 方法,用于计算两光子吸收 (2PA) 截面. 距离分离的混合功能,特别是那些具有短距离和长距离校正的功能,对氨酸染料表现出优越的性能.

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