Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes
Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes
复制标题
任意相关状态下量子线的 Kohn-Sham 密度泛函理论
DOI：
10.1103/physrevb.87.115146
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发表时间：
2013
影响因子：
3.7
通讯作者：
P. Gori
中科院分区：
文献类型：
--
作者：
F. Malet;André Mirtschink;J. Cremon;S. Reimann;P. Gori
我们使用Hohenberg-Kohn能量密度泛函的精确强相互作用极限来构造Kohn-Sham方法的交换相关项的近似。由此产生的交换关联势能够在不破坏自旋或任何其他对称性的情况下捕捉到强关联区域的特征。特别是，它显示了在低密度下引起电荷局域化的“凸起”(或势垒)，这是强关联系统精确Kohn-Sham势的一个众所周知的关键特征。在这里，我们用这种方法来研究弱关联和强关联模型量子线，并将我们的结果与组态相互作用方法和通常的Kohn-Sham局域密度近似进行了比较。DOI：10.1103/PhysRevB.87.115146(更少)
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to capture the features of the strongly correlated regime without breaking the spin or any other symmetry. In particular, it shows "bumps" (or barriers) that give rise to charge localization at low densities and that are a well-known key feature of the exact Kohn-Sham potential for strongly correlated systems. Here, we illustrate this approach for the study of both weakly and strongly correlated model quantum wires, comparing our results with those obtained with the configuration interaction method and with the usual Kohn-Sham local density approximation. DOI: 10.1103/PhysRevB.87.115146 (Less)