QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on December 4, 2013, 14:42

Title: Fitting TB paremeters within ATK
Post by: ams_nanolab on December 4, 2013, 14:42

Is it possible to fit tight-binding parameters to DFT within ATK itself? Presently we can do it but have to employ this outside ATK framework using other algorithms or tools such as OPENMX.

Title: Re: Fitting TB paremeters within ATK
Post by: kstokbro on December 4, 2013, 15:56

There is a number of different ways to fit tight binding parameters, thus let us know which one you are using and what quantity you need.
If you need the Hamiltonian and overlap matrix for you method, check
http://quantumwise.com/forum/index.php?topic=1138.0#.Up9B1HjqU8E
to learn how to get H and S.

Title: Re: Fitting TB paremeters within ATK
Post by: ams_nanolab on December 10, 2013, 18:08

I already know of the method to get H and S matrices. But what I want is something like http://arxiv.org/pdf/1304.0074.pdf
but I want scripts to do it in ATK itself through tuning the TB parameters to DFT-LDA/ GGA.