Questions tagged [density-functional-tight-binding]

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6 votes
0 answers
114 views

Differences between DFTB3 energy and HF energy

I was performing DFTB3 calculation with DFTB+ on water monomer. This is my input. ...
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9 votes
0 answers
72 views

Software for calculating the mirror Chern number of 2D systems? [closed]

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 ...
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9 votes
1 answer
203 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 ...
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12 votes
0 answers
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Orbital-free DFT and Density Functional Tight-Binding: Comparison [closed]

There are many flavors of DFT that are alternative to, or go beyond the Kohn-Sham formulation (KS-DFT). Some of these are based on approximations that sacrifice accuracy when compared to KS-DFT, but ...
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31 votes
6 answers
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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 ...
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