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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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光学特性の計算のための密度機能的緊密結合分子力学アプローチの適用性に関する研究

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
まとめ

分子力学 (DFTB-MM) による密度関数的緊密結合は,大規模光学特性計算に適しています. 非結合パラメータを省略すると,スペクトルの精度が最小限に影響され,DFTBアプリケーションが拡張されます.

キーワード:
密度関数 緊密な結合 密度関数 緊密な結合interfacial charge transfer インターフェイスチャージ転送半経験的手法である.時間に依存する密度機能的緊密な結合

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