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freude / NanoNet

The project represents an extendable Python framework for the electronic structure computations based on the tight-binding method and transport modeling based on the non-equilibrium Green's function (NEGF) method. The code can deal with both finite and periodic system translated in one, two or three dimensions.
MIT License
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About self-consistent NEGF calculation #97

Closed floatingCatty closed 2 years ago

floatingCatty commented 2 years ago

Thanks for your work in providing such a convenient and efficient algorithm of Tight Binding framework under python.

I am wondering if the method of Podolskiy and Vogl can support an updating of TB hamiltonian due to the external potential?

freude commented 2 years ago

I am pretty sure it can be done. The method of Podolskiy and Vogt gives only the angular dependence for the orbitals. Now the question is how smooth the external potential is at the scale of the unit cell. Is it able to affect the angular distribution of electrons at the scale of an inter-atomic distance? If you would like to work on a new feature or algorithm, let consider a specific example or problem. What do you have in mind? Is this an external potential or Hartree potential from the mean-field theory?

freude commented 2 years ago

An external potential can be added to the on-site potential (diagonal elements of the Hamiltonian).

floatingCatty commented 2 years ago

Yes, a hatree potential when conducting NEGF-poisson loop, and external potential in FET for example.

freude commented 2 years ago

I am working on this feature right now, I will send an update in the next couple of days. The test is going to be on the standard double barrier tunnel diode.

floatingCatty commented 2 years ago

That's great! Looking forward to it, thx.