QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rose on August 27, 2015, 07:49

Title: question on admittance code tutorial
Post by: rose on August 27, 2015, 07:49

Hi everyone,
I have a question on the admittance code tutorial.
In that code the Hamiltonian is calculated from calculateHamiltonianAndOverlap. But with what bases? tight binding as mentioned in the reference paper at gamma point? In addition, what should i do to improve it for DFT ?
thanks in advanced,
Rose

Title: Re: question on admittance code tutorial
Post by: Anders Blom on August 27, 2015, 13:21

Actually this function doesn't calculate the Hamiltonian, it just extracts it from an existing calculation, which can be made with any method available in ATK, DFT or tight-binding, or DFTB.

Title: Re: question on admittance code tutorial
Post by: rose on August 28, 2015, 14:07

Hi,
Thanks.
Then, In the admittance code tutorial in the site, where do we define the calculation parameters? I want to use DFT with my own setup parameters.
yours
Rose.

Title: Re: question on admittance code tutorial
Post by: Anders Blom on August 28, 2015, 14:19

The scripts in the tutorial are all for post-processing. First you run the normal device calculation with whatever parameters you choose, and then you can see that this in imported via the "nlread" statement in the scripts.

Title: Re: question on admittance code tutorial
Post by: rose on August 28, 2015, 14:23

Thanks for the fast response.
Now I got it.
Thanks again
Rose