Abstract
An overview is given on numerical techniques used to calculate single electron transmission probabilities and the associated current in molecular junctions. Focus is on examples where the potential experienced by the electron is given as a local function of position, however similar formulations for other representations are easily derived. Together, these techniques combine to yield an efficient numerical package to evaluate single electron transmission probabilities and current in molecular junctions of arbitrary geometries.
| Original language | English |
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| Pages (from-to) | 10817-10826 |
| Number of pages | 10 |
| Journal | Journal of Chemical Physics |
| Volume | 117 |
| Issue number | 23 |
| DOIs | |
| State | Published - 15 Dec 2002 |