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Updated: Jun 23, 2025

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液态水的TDDFT和X射线吸收光谱:找到"最佳"的功能性

Thomas Fransson1, Lars G M Pettersson1

  • 1Department of Physics, AlbaNova University Center, Stockholm University, 10961 Stockholm, Sweden.

The Journal of chemical physics
|June 17, 2024
PubMed
概括

时间依赖密度函数理论 (TDDFT) 在使用长距离校正交换相关函数时,准确地复制水的X射线吸收光谱. 这项研究验证了用于评估计算化学中的光谱精度的集成绝对差异度量.

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