First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme

Abstract: We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is computationally demanding in the real-space method because the matrix dimension corresponds to the number of grid points in the unit cell of electrodes, which is much larger than that of sites in the tight-binding approach. The procedure using the ratio matrices of the overbridging boundary-matching technique [Phys. Rev. B {\bf 67}, 195315 (2003)], which is related to the wave functions of a couple of grid planes in the matching regions, greatly reduces the computational effort to calculate self-energy terms without losing mathematical strictness. In addition, the present procedure saves computational time to obtain Green's function of the semi-infinite system required in the Landauer-B\"uttiker formula. Moreover, the compact expression to relate Green's functions and scattering wave functions, which provide a real-space picture of the scattering process, is introduced. An example of the calculated results is given for the transport property of the BN ring connected to (9,0) carbon nanotubes. The wave function matching at the interface reveals that the rotational symmetry of wave functions with respect to the tube axis plays an important role in electron transport. Since the states coming from and going to electrodes show threefold rotational symmetry, the states in the vicinity of the Fermi level, whose wave function exhibits fivefold symmetry, do not contribute to the electron transport through the BN ring.