@article{KopfSaalfrank2004,
  author    = {Kopf, A. and Saalfrank, Peter},
  title     = {Electron transport through molecules treated by LCAO-MO Green's functions with absorbing boundaries},
  issn      = {0009-2614},
  year      = {2004},
  abstract  = {In this Letter, we present a method for calculating transport properties of molecular conductors using a time- independent scattering approach based on Green's functions with absorbing boundaries. The method, which has been used before for chemical reaction dynamics in a grid basis [Seideman, Miller, J. Chem. Phys. 96 (1992) 4412], is formulated here in an LCAO-MO form within simple Huckel theory and extended Huckel theory (EHT), respectively. Test calculations are for a quasi-one-dimensional atom chain. As a more realistic application, the organic molecules benzene- 1,4-dithiolate and biphenyl-4,4'-dithiolate between gold electrodes are studied. (C) 2004 Elsevier B.V. All rights reserved},
  language  = {en}
}