First-principles time-dependent quantum transport theory

Yu Zhang, Shuguang Chen, and GuanHua Chen
Phys. Rev. B 87, 085110 – Published 8 February 2013

Abstract

A practical first-principles scheme for time-dependent transport through realistic systems at finite temperature is established by the combination of time-dependent density functional theory and nonequilibrium Green's-function formalism with wide-band limit approximation. This method extends the adiabatic wide-band limit approximation developed earlier [Zheng et al., Phys. Rev. B 75, 195127 (2007)]. It is implemented with both time-dependent density functional theory and time-dependent density functional tight-binding method and is applied to simulate the time-dependent transport through a carbon nanotube based electronic device to demonstrate its validity.

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  • Received 21 December 2012

DOI:https://doi.org/10.1103/PhysRevB.87.085110

©2013 American Physical Society

Authors & Affiliations

Yu Zhang, Shuguang Chen, and GuanHua Chen*

  • Department of Chemistry, The University of Hong Kong, Hong Kong, China

  • *ghc@everest.hku.hk

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Vol. 87, Iss. 8 — 15 February 2013

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