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Updated: Sep 10, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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混合平面波和局部轨道基础的稀疏-静态混合时间依赖密度函数理论

Kyle Chen1, Barry Y Li1, Tucker Allen1

  • 1Department of Chemistry and Biochemistry, University of California Los Angeles, Los Angeles, California 90095, United States.

Journal of chemical theory and computation
|August 20, 2025
PubMed
概括

本研究引入了一种混合基数方法,用于使用时间依赖密度函数理论计算光学吸收光谱. 这种方法通过结合平面波和原子基础集来提高计算效率,加速光谱融合.

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