论文标题
水平职业用密度功能理论切换
Level occupation switching with density functional theory
论文作者
论文摘要
在密度功能理论中，研究了零温度多轨量子点系统的零温度多轨量子点系统，其中一个点耦合到铅，而仅靠电容的其他点进行了研究。结果表明，该设置等效于有效的单个杂质Anderson模型。这允许理解水平职业转换效应，因为在未耦合的点中，不同整数职业的基态之间的过渡。水平职业转换对小能量差异非常敏感，因此也对参数化交换相关功能的细节。现有的功能已经捕获了定性水平上的效果，但是我们还提供了改进的参数化，与参考数值重新归一化组结果相比，这是非常准确的。
The charge transport properties of zero-temperature multi-orbital quantum dot systems with one dot coupled to leads and the other dots coupled only capacitatively are studied within density functional theory. It is shown that the setup is equivalent to an effective single impurity Anderson model. This allows to understand the level occupation switching effect as transitions between ground states of different integer occupations in the uncoupled dots. Level occupation switching is very sensitive to small energy differences and therefore also to the details of the parametrized exchange-correlation functionals. An existing functional already captures the effect on a qualitative level but we also provide an improved parametrization which is very accurate when compared to reference numerical renormalization group results.
