Author Topic: QuantumATK and Wannier90 Hamiltonian  (Read 1283 times)

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Offline m_spin

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QuantumATK and Wannier90 Hamiltonian
« 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!

Offline Anders Blom

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Re: QuantumATK and Wannier90 Hamiltonian
« Reply #1 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.