QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: m_spin on September 17, 2023, 23:41

Title: QuantumATK and Wannier90 Hamiltonian
Post by: m_spin on September 17, 2023, 23:41

Hello,

I currently have a tight-binding Hamiltonian generated by Wannier90 for a 2D tellurium system, and I was wondering if the tight-binding parameters I've generated can be input into QuantumATK (e.g. through atkpython) to be used in conjunction with the Semi-Empirical Calculator.

I'd ultimately like to perform a device-level NEGF simulation in QuantumATK using the tight-binding Hamiltonian I've generated.

Thanks for your assistance!

Title: Re: QuantumATK and Wannier90 Hamiltonian
Post by: Anders Blom on September 18, 2023, 21:17

Yes, it is possible if the model is of the common Slater-Koster type.
An example on how to create your own model is given here:
https://docs.quantumatk.com/tutorials/slater_koster/slater_koster.html
You need a small change in order to use this in the newest versions of QuantumATK, you need to cast each offsite argument to a list, so just replace zip(...) with list(zip(...))

Once you get the model to work (which can be a bit tricky, so don't hesitate to reach out for help), you can use it for band structure and NEGF calculations.