线性响应之外的时间相关与静态量子输运模拟
Time-dependent versus static quantum transport simulations beyond linear response
摘要：
为了探索密度泛函理论非平衡格林函数形式（DFT-NEGF）是否为量子输运提供了一个严格的理论框架，我们采用含时密度泛函理论（TDDFT）计算了两个实际分子器件--碳链和苯环分子--在两个铝电极之间的瞬态电流.稳态电流的TDDFT模拟精确地再现了完全自洽的DFT-NEGF计算的结果，甚至超出了线性响应。与此相反，相当大的差异被发现相对于一个平衡的，非自洽的治疗，这是在这里相关的科恩-沙姆和充分相互作用的设备区域的敏感性的差异。此外，较早的静态和时间相关的方法在低偏置制度的等效性的分析propositures被证实与高的数值精度。
英文摘要：
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the transient current through two realistic molecular devices, a carbon chain and a benzenediol molecule inbetween two aluminum electrodes. The TDDFT simulations for the steady state current exactly reproduce the results of fully self-consistent DFT-NEGF calculations even beyond linear response. In contrast, sizable differences are found with respect to an equilibrium, non-self-consistent treatment which are related here to differences in the Kohn-Sham and fully interacting susceptibility of the device region. Moreover, earlier analytical conjectures on the equivalence of static and time-dependent approaches in the low bias regime are confirmed with high numerical precision.
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