Smeagol is an ab initio electronic transport code based on a combination of Density Functional Theory (DFT) and Non-Equilibrium Green's function transport methods (NEGF). It has been designed to describe two terminal nanoscale devices, for which the potential drop must be calculated accurately.
 
Smeagol uses DFT as main electronic structure tool. The Kohn-Sham equations for an open non-periodic system are solved in the NEGF scheme, and the current is then extracted from the Landauer formula. At present we have chosen SIESTA as our DFT platform, although other possible methods are under investigation. SIESTA is particularly convenient since it uses a localized pseudo-atomic basis set, which allows order N scaling.

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