Questions tagged [tight-binding]

Questions related to the tight binding method in materials science.

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Easy ways to generate "teaching" band structures in Python?

I'd like to introduce band structure to a class of undergraduate chemists, along the lines of Roald Hoffmann's Solids and Surfaces. That is, I'd like to start with a s-band in 1D, which is easy ...
12 votes
0 answers
167 views

Calculating the Chern number on a 2D surface of a 3D insulator

I want to calculate the Chern number of a surface of 3D time reversal insulator. I know the 3D topological insulator is characterized by the Z2 index annd that the Chern number can be used to ...
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6 votes
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Cheap NMR shift calculations in periodic systems

I am looking for an electronic structure method code (e.g. tight binding DFTB) that supports cheap calculations of NMR shieldings and has support for periodical systems. I would be grateful for any ...
3 votes
0 answers
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boundary states of higher-order topological insulators

What are the standard computational methods used in obtaining the edge and corner states of higher-order topological insulators? From my understanding, the DFT code calculates the bulk properties of a ...
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