I'd like to use the tight-binding model with a linear combination of atomic orbitals.

It should show the full energy bands, as well as the spatial probability distribution for each eigenfunction of the Hamiltonian. Ideally it would be easy to use with many tunable parameters.

Can anyone recommend a software for this?

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  • $\begingroup$ Please clarify your specific problem or provide additional details to highlight exactly what you need. As it's currently written, it's hard to tell exactly what you're asking. $\endgroup$
    – Community Bot
    Nov 24 at 18:39
  • $\begingroup$ +1 and welcome to our new community! Thank you for contributing your question here and we hope to see much more of you! The two downvotes you received here were likely an error, but typically that doesn't happen here. $\endgroup$ Nov 24 at 20:24
  • $\begingroup$ If you have the orbital coefficients, you can generate orbital-like distributions, and cube files from them. Such can be visualized with many free software, eg VESTA $\endgroup$
    – Greg
    2 days ago

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