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First-principles approach to electrical transport in atomic-scale nanostructures
2002
Physical Review B (Condensed Matter)
We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and interest of our method lies essentially on two facts. First of all, it makes use of the versatile Gaussian98 code, which is widely used within the quantum chemistry community. Secondly, it incorporates the semi-infinite electrodes in a very generic and efficient way by means of Bethe lattices. We name this method the
doi:10.1103/physrevb.66.035322
fatcat:zriv3npunjetvest2py2u5jqsq