First-principles time-dependent quantum transport theory

被引：54
|
作者：
Zhang, Yu [1 ]
Chen, Shuguang [1 ]
Chen, GuanHua [1 ]
机构：
[1] Univ Hong Kong, Dept Chem, Hong Kong, Hong Kong, Peoples R China
来源：
PHYSICAL REVIEW B | 2013年 / 87卷 / 08期
关键词：
DENSITY-FUNCTIONAL THEORY;
D O I：
10.1103/PhysRevB.87.085110
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Apractical 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. DOI: 10.1103/PhysRevB.87.085110
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页数：6
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