• nanoelectronics;
  • molecular electronics;
  • spintronics;
  • quantum conductance;
  • nonequilibrium Green's function;
  • Keldish formalism;
  • carbon nanotube;
  • graphene;
  • nanowire, density functional theory


Based on density functional theory, we have developed a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We employed basis sets comprised of linear combinations of numerical type atomic orbitals, particularly focusing on k-point sampling for the realistic modeling of the bulk electrode. The scheme coupled with the matrix version of the nonequilibrium Green's function method enables calculation of the transmission coefficients at a given energy and voltage in a self-consistent manner as well as the corresponding current-voltage (I-V) characteristics. This scheme has advantages because it is applicable to large systems, easily transportable to different types of quantum chemistry packages, and extendable to time-dependent phenomena or inelastic scatterings. It has been applied to diverse types of practical electronic devices such as carbon nanotubes, graphene nanoribbons, metallic nanowires, and molecular electronic devices. The quantum conductance phenomena for systems involving quantum point contacts and I-V curves for a single molecule in contact with metal electrodes using the k-point sampling method are described. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008