Device region:

• Molecular DFT calculation
• Atomic-orbital basis sets
• Uses output from Gaussian03

Semi-infinite leads:

• DFT+PBC calculation for the semi-infinite leads
• Atomic-orbital basis sets
• Uses output from Gaussian03 or Crystal06

Exact, analytical determination of the surface Green’s function

• No recursive iteration

Scattering formalism at the equilibrium level

• Landauer transmission

Check the poster presented at the

19th Annual Workshop on Recent Developments in Electronic Structure Methods at NCSU, Raleigh, NC, June 2007