基于密度泛函理论的库仑阻塞区分子结的理论描述
Towards a theoretical description of molecular junctions in the Coulomb blockade regime based on density functional theory
摘要：
非平衡格林函数方法（NEGF）结合密度泛函理论（DFT）计算已经成为描述单分子纳米结中相干隧穿态电子输运的标准工具。然而，这些方法在库仑阻塞（CB）机制中的传输的适用性仍在争论中。我们在这里提出的NEGF-DFT计算进行简单的模型系统中存在一个有效的栅极电位。结果表明：i）CB加成能可以用这种方法以合理的精度预测; ii）Kohn-Sham能隙的大小和交换相关泛函中导数不连续性的缺乏都不代表这一目的的问题。
英文摘要：
Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent tunneling regime. However, the applicability of these methods for transport in the Coulomb blockade (CB) regime is still under debate. We present here NEGF-DFT calculations performed on simple model systems in the presence of an effective gate potential. The results show that: i) the CB addition energies can be predicted with such an approach with reasonable accuracy; ii) neither the magnitude of the Kohn-Sham gap nor the lack of a derivative discontinuity in the exchange-correlation functional represent a problem for this purpose.
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