[DFTB-Plus-User] Band_gap calculation in DFTB+

[Achyut Subedi]

I am a new DFTB+ user and I am trying to calculate the band structure and
Density of states for a larger system.



I have got one confusion while calculating the band gap of a band
structure. What I did for now is plotted the "band_tot.dat" output file in
MATLAB and calculated the difference between maximum valence band and
lowest conduction band. But, I wanted to know if we can get the band gap
directly from our calculation in DFTB+ as we get in DFT calculation as
"Highest Occupied Molecular Orbital" and "Lowest Unoccupied Molecular
Orbital" and find difference in between them.

I want to know if the band gap can be directly calculated by manipulating
the input files or there is another method for its calculation.

I can see a lot of papers reporting the band gap calculated for a larger (
systems) but I am not sure how it was calculated.


-- 
Best Regards
Er. Achyut Subedi
Registered Mechanical Engineer
(IOE, TU, Nepal)
+977-9847703110
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