Questions tagged [density-functional-tight-binding]

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3 votes
1 answer
83 views

How to convert quantum anomalous Hall conductivity values from (Ohm.cm)-1 to e2/hc?

I am currently working on anomalous Hall conductivity calculations using both Wanniertools and wannier90. The output values from these calculations are provided in units of (Ohm$\cdot$cm)-1. I am ...
1 vote
0 answers
51 views

Inquiry About Calculating Chern Number for 3D Ferromagnetic Semiconductor Material [closed]

I am writing to seek guidance on calculating the Chern number for a 3D ferromagnetic semiconductor material. I intend to determine whether that material is a 3D Chern insulator or not. After reviewing ...
2 votes
0 answers
53 views

How do I fix the 4 nodes ignored DFTB input file error in the attached input file? [closed]

I am trying to run MD using DFTB+ v 22.2, however, my input fails with the following errors: ...
7 votes
1 answer
132 views

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 ...
32 votes
6 answers
4k 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 ...
9 votes
0 answers
90 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 ...
12 votes
0 answers
135 views

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 ...
6 votes
0 answers
159 views

Differences between DFTB3 energy and HF energy [closed]

I was performing DFTB3 calculation with DFTB+ on water monomer. This is my input. ...
9 votes
1 answer
315 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 ...