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首页> 外文期刊>The Journal of Chemical Physics >Extraction of state-resolved information from systems with a fractional number of electrons within the framework of time-dependent density functional theory
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Extraction of state-resolved information from systems with a fractional number of electrons within the framework of time-dependent density functional theory

机译：在时间依赖性密度函数理论框架内，从系统中提取具有分数电子的系统分辨的信息

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摘要

The determination of the state-resolved physical information within the framework of time-dependent density functional theory has remained a widely open question. We demonstrated the ability to extract the state-resolved probability from the knowledge of only the time-dependent density, which has been used as the basic variable within the time-dependent density functional theory, with the help of state-resolved single-electron capture experiments for collisions of protons on helium in the energy range of 2-100 keV/amu. The present theoretical results for capture into states of H(1s), H(2s), and H(2p) are in good agreement with the most sophisticated experimental results of H+ + He(1s(2)) system, validating our approach and numerical implementation. Published by AIP Publishing.
机译：在时间依赖密度泛函理论框架内确定状态解决的物理信息仍然是一个广泛打开的问题。 我们证明了在仅当前依赖于时间相关的密度函数理论内被用作基本变量的知识中提取状态分辨概率的能力，从而有助于状态解决单电子捕获 在2-100keV / Amu的能量范围内氦质子碰撞的实验。 捕获H（1S），H（2S）和H（2P）捕获的本理论结果与H + + HE的最复杂的实验结果吻合（1S（2））系统，验证我们的方法和 数值实现。 通过AIP发布发布。

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