Questions tagged [density-functional-tight-binding]
The density-functional-tight-binding tag has no usage guidance.
How is the tight binding model derived from the Kohn-Sham DFT energy?
I am following along a publication titled "Density-functional tight-binding for beginners" (P. Koskinen, V. Mäkinen, Computational Materials Science 2009, 47, 237–253) and I get stomped by a ...
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 ...
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 ...
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 ...
Differences between DFTB3 energy and HF energy [closed]
I was performing DFTB3 calculation with DFTB+ on water monomer. This is my input. ...
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 ...