I'm teaching myself how to do DFT for my master's project, where I want to use it for calculating band structures for different heterostructures. Now to learn DFT I am on one hand reading a book on the basic theory, on the other hand using different freeware packages to try and calculate the band structure for some simple systems like bulk silicon.(adsbygoogle = window.adsbygoogle || []).push({});

One thing that bothers me however, is how to connect the theory I learn in the book, with how the program works. As far as I can understand the idea of DFT is to map a many body problem to a non-interacting problem, using some exchange correlation function, which will produce the same ground state density. To do so a range of methods like the LDA and different choices for the xc-potential is avaiable.

However, I don't understand how to basically go from a theory that allows you to calculate the ground state density to the band structure. Band structure is basically the dispersion of the energy of your system, i.e. E(k), which, for a noninteracting electron gas for example, is a parabola. But how can I get this from the ground state density?

I think the Kohn-sham eigenvalues are not the true eigenvalues of the system and neither are the kohn-sham orbitals.

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# Band structure from DFT

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