Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan.
J Phys Condens Matter. 2011 Oct 5;23(39):394203. doi: 10.1088/0953-8984/23/39/394203. Epub 2011 Sep 15.
Recent developments in the fabrication and investigation of conductors of atomic dimensions have stimulated a large number of experimental and theoretical studies on these nanoscale devices. In this paper, we introduce examples presenting the efficiencies and advantages of a first-principles transport calculation scheme based on the real-space finite-difference (RSFD) formalism and the overbridging boundary-matching (OBM) method. The RSFD method does not suffer from the artificial periodicity problems that arise in methods using plane-wave basis sets or the linear dependence problems that occur in methods using atomic basis sets. Moreover, the algorithm of the RSFD method is suitable for massively parallel computers and, thus, the combination of the RSFD and OBM methods enables us to execute first-principles transport calculations using large models. To demonstrate the advantages of this method, several applications of the transport calculations in various systems ranging from jellium nanowires to the tip and surface system of scanning tunneling microscopy are presented.
最近在原子尺度导体的制造和研究方面的进展，激发了大量关于这些纳米器件的实验和理论研究。在本文中，我们介绍了一些例子，展示了基于实空间有限差分（RSFD）公式和跨越边界匹配（OBM）方法的第一性原理输运计算方案的效率和优势。RSFD 方法不会遭受使用平面波基组的方法中出现的人为周期性问题，也不会遭受使用原子基组的方法中出现的线性相关性问题。此外，RSFD 方法的算法适合于大规模并行计算机，因此，RSFD 和 OBM 方法的结合使我们能够使用大型模型执行第一性原理输运计算。为了展示这种方法的优势，我们展示了在从类金属纳米线到扫描隧道显微镜针尖和表面系统等各种系统中的输运计算的几个应用。
