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题名: Quantum master equation scheme of time-dependent density functional theory to time-dependent transport in nanoelectronic devices
作者: Li, XQ (Li, Xin-Qi);  Yan, YJ (Yan, YiJing)
发表日期: 2007
摘要: In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master equation with the well-known time-dependent density functional theory. The key ingredients of this paper include (i) the partitioning-free initial condition and the consideration of the time-dependent bias voltages which base our treatment on the Runge-Gross existence theorem; (ii) the non-Markovian master equation for the reduced (many-body) central system (i.e., the device); and (iii) the construction of Kohn-Sham master equations for the reduced single-particle density matrix, where a number of auxiliary functions are introduced and their equations of motion (EOMs) are established based on the technique of spectral decomposition. As a result, starting with a well-defined initial state, the time-dependent transport current can be calculated simultaneously along with the propagation of the Kohn-Sham master equation and the EOMs of the auxiliary functions.
刊名: PHYSICAL REVIEW B
专题: 中国科学院半导体研究所(2009年前)_期刊论文

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推荐引用方式:
Li, XQ (Li, Xin-Qi); Yan, YJ (Yan, YiJing) .Quantum master equation scheme of time-dependent density functional theory to time-dependent transport in nanoelectronic devices ,PHYSICAL REVIEW B,FEB 2007,75 (7):Art.No.075114
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