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