Calculating bandstructure of graphene

Unfortunately parallelization is not yet implemented.

Probably the easiest one is to use DistributedArrays.jl for parallelization over kpoints and Kohn-Sham states.

I wish you all the best, regardless what you do this will be a lot of hard work on top of the amount of work you already did to get it working so far. I will certainly keep an eye open for this project.

1 Like

Thank you :slight_smile: In the meantime I found another paper where I was able to see additional two higher bands which seems to be enough for pointing out an example of possibility to realize Dirac exciton (with a very rough assumptions and estimations). I will certainly play around with it to get a feeling what it takes to make a band structure calculation and to actually understand what actually happened in this thread :smiley:

Do not worry too much, I derailed it a bit by accident if you mean that. Sorry.

The discussion is rather interesting and lively. I get to see why such calculations are hard and I get to know more about parallel computing with which I like to experiment on my local university cluster. And it is satisfying/inspiring to see that so many are actively working on solvers even for such a specialized domain :wink:

1 Like