Accuracy difference between ATK- Extended Huckel and DFT calculations

[yasar]

Hello again
I know that DFT is a very accurate method. How about extended Hückel-NEGF for two-probe I-V calculations? Is it possible to use extended Huckel for accurate two-probe calculations?

Best regards
Yasar

[zh]

The accuracy strongly depends on the extended Hückel parameters used in the calculations. Before doing the transport calculations, you may had better check the extended Hückel  parameters for the descriptions of  the bulk electrode or the molecule in the center region.

[yasar]

Thanks a lot.