Yam, ChiYung and Zheng, Xiao and Chen, GuanHua and Wang, Yong and Frauenheim, Thomas and Niehaus, Thomas A. (2011) Time-dependent versus static quantum transport simulations beyond linear response. PHYSICAL REVIEW B, 83 (24): 245448. ISSN 1098-0121,
Full text not available from this repository. (Request a copy)Abstract
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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | AB-INITIO; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 10 Jun 2020 12:58 |
| Last Modified: | 10 Jun 2020 12:58 |
| URI: | https://pred.uni-regensburg.de/id/eprint/20644 |
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