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Updated: Sep 19, 2025

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
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Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

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在连续密度模型上测试基于精确因子化的密度函数近似值

Zixuan Wang1, Ye Li1, Chen Li1

  • 1Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.

The Journal of chemical physics
|June 16, 2025
PubMed
概括

这项研究验证了密度函数近似 (DFA) 以超出Born-Oppenheimer近似的电子核相关性. DFA准确地捕捉了非adiabatic效应,这对于理解化学反应和材料中的电子核动力学至关重要.

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