期刊
PHYSICAL REVIEW B
卷 87, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.085110
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资金
- Hong Kong Research Grant Council [HKU7009/09P, 7009/12P, 7007/11P, HKUST9/CRF/11G]
- University Grant Council [AoE/P-04/08]
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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