QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: yasar on November 24, 2014, 16:43

Title: Accuracy difference between ATK- Extended Huckel and DFT calculations
Post by: yasar on November 24, 2014, 16:43

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

Title: Re: Accuracy difference between ATK- Extended Huckel and DFT calculations
Post by: zh on November 25, 2014, 02:15

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.

Title: Re: Accuracy difference between ATK- Extended Huckel and DFT calculations
Post by: yasar on November 30, 2014, 19:46

Thanks a lot.