I have band structure calculated by my tight bind model, now I want to write a program to calculate the density of states, but I find that if I choose the textbook approach which involves an integration of delta function, it gets unfavorable result. Could you give me some advise on this programming problem? Thanks a lot!!
How did you do the integration? You probably need special handling for it because the delta function is not a normal function.
Is the unfavorable result numerical or is python returning an error? For help with the code it would be helpful to share it (if that is practical).
How did you do the integration? You probably need special handling for it because the delta function is not a normal function.
Delta functions are always convoluted with some error function for visualizations, because you won't see delta functions in experiment either. Gaussians are probably most often used, but Lorentz distributions are also physically motivated. So, replace the delta functions with a Gaussian or Lorentzian with a small FWHM value, and your results should look a lot better.
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