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Updated: Jul 16, 2025

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对于X射线吸收光谱的时间依赖密度功能理论:比较实时方法与线性响应

John M Herbert1,2, Ying Zhu1,2, Bushra Alam1

  • 1Department of Chemistry & Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States.

Journal of chemical theory and computation
|September 14, 2023
PubMed
概括

对于X射线吸收光谱的实时时间依赖密度函数理论 (TDDFT) 模拟可以被连续性过渡污染. 一种过技术可以恢复有意义的光谱,而传统的线性响应TDDFT仍然没有文物,并且更有效.

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