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Updated: Feb 19, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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对密度功能紧密结合分子力学方法用于光学属性的计算的适用性进行研究

Tengxiang Li1, Ruicheng Li1, Keisuke Kameda1

  • 1School of Materials and Chemical Technology, Institute of Science Tokyo, Tokyo, Japan.

Journal of computational chemistry
|February 17, 2026
PubMed
概括

密度功能紧密结合与分子力学 (DFTB-MM) 是可行的大规模的光学属性计算. 省略非绑定参数对光谱精度的影响最小,扩展了DFTB应用.

关键词:
密度功能紧密结合密度功能紧密结合密度功能紧密结合接口电荷转移交互器半经验方法 半经验方法时间依赖的密度功能紧密结合.

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