Questions tagged [density-functional-tight-binding]

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6
votes
0answers
39 views

How to calculate the mirror Chern number of 2D systems?

Can anyone please explain to me how can I calculate the mirror Chern number of a 2D system? I will be very thankful if you can refer me to a package or software which can directly perform mirror Chern ...
9
votes
1answer
144 views

How do I create geometry files for carbon nanoribbons and molecular junctions for DFTB+?

I am currently learning DFTB+ using the tutorials on the official website : Carbon Nanoribbons : https://dftbplus-recipes.readthedocs.io/en/latest/defect/carbon2d-elec.html#zigzag-nanoribbon ...
7
votes
0answers
64 views

Orbital-free DFT and Density Functional Tight-Binding: Comparison

There are many flavors of DFT that are alternative or go beyond the formulation of Kohn and Sham (KS-DFT). Some of these are based on approximations that sacrifice accuracy when compared to KS-DFT, ...
24
votes
5answers
1k views

What are the types of DFT?

Similar to: What are the types of charge analysis?, What are the types of bond orders?, and What are some recent developments in density functional theory?, I would like to ask: What are the different ...