期刊
PHYSICAL REVIEW B
卷 83, 期 24, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.245448
关键词
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资金
- German Science Foundation (DFG) [SPP 1243]
- Hong Kong Research Grant Council (HKU) [700909P, 700808P, 701307P]
- Hong Kong University Grant Council [AoE/P-04/08]
- National Science Foundation of China (NSFC) [20828003]
To explore whether the density-functional theory-nonequilibrium 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 between 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 susceptibilities 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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