论文标题
电子传输模拟中绿色功能的有效计算
Efficient calculation of the Green's function in scattering region for electron-transport simulations
论文作者
论文摘要
我们提出了一种有效评估非常长系统的电子传输特性的第一原理方法。基于真实空间有限差异形式主义，实施递归绿色的功能方法和传输模拟器中移动的共轭梯度方法，我们可以抑制计算成本的增加，该计算成本通常与系统长度与线性订单成正比。这使我们能够用196,608个原子执行双壁碳纳米管〜（DWCNTS）的运输计算。我们发现，电导光谱取决于DWCNT中掺杂杂质的周期性表现出不同的性质，并且与少于1,000个原子的系统的性质不同。
We propose a first-principles method of efficiently evaluating electron-transport properties of very long systems. Implementing the recursive Green's function method and the shifted conjugate gradient method in the transport simulator based on real-space finite-difference formalism, we can suppress the increase in the computational cost, which is generally proportional to the cube of the system length to a linear order. This enables us to perform the transport calculations of double-walled carbon nanotubes~(DWCNTs) with 196,608 atoms. We find that the conductance spectra exhibit different properties depending on the periodicity of doped impurities in DWCNTs and they differ from the properties for systems with less than 1,000 atoms.
