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Updated: May 22, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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时间依赖的无轨密度函数理论:动态动能潜力的新发展

Xu Zhang1, Chen Huang2

  • 1Department of Physics and Astronomy, California State University, Northridge, California 91330, United States.

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

研究人员开发了一种新的动态动能潜力 (DKEP),用于时间依赖的轨道无密度函数理论 (TD-OFDFT). 这一进步改善了金属系统中电子动态的模拟,并确保节能,以提高稳定性.

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