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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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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

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K-エッジX線吸収スペクトルの計算のための密度関数理論によるターゲット状態最適化

Hong Zhu1,2, Yangyi Lu2, Jiali Gao1,2,3

  • 1School of Chemical Biology and Biotechnology, Peking University Shenzhen Graduate School, Shenzhen 518055, China.

Journal of chemical theory and computation
|February 17, 2026
PubMed
まとめ

ターゲット状態最適化密度関数理論 (TSO-DFT) は,軌道緩解を考慮して分子K-エッジX線吸収スペクトル (XAS) を正確に予測します. この方法は,eV未満の精度を提供し,コア刺激のための時間依存密度関数理論を上回ります.

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