QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Aadhityan on June 4, 2016, 10:59

Title: Semi Empirical device calculation
Post by: Aadhityan on June 4, 2016, 10:59

For semi-empirical device calculation is it necessary to optimize molecule in DFT method. Is it produce better result?

Title: Re: Semi Empirical device calculation
Post by: Anders Blom on June 5, 2016, 23:19

It probably has a small effect if the molecule is already say "experimental", but on the other hand the transmission can depend quite strongly on the distance from the molecule to the surface, so for this I would focus on optimizing not so much the molecule, but the binding to the metal.