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Interface with DFT codes to calculate/analyze the irreducible representations of electronic states.

Open hongyi-zhao opened this issue 1 year ago • 2 comments

It's well known that one of the most important applications of group representation theory in quantum mechanics is the analysis of irreducible representation of wave function of the system under study. Indisputably, it's a very meaningful thing to interface this package with other DFT codes or their auxiliary analysis tools, say, py4vasp, so that we can calculate and analysis the irreducible representations of electronic states based on the result of DFT calculation.

See here for some related discussion.

Regards, Zhao

hongyi-zhao avatar Aug 03 '22 13:08 hongyi-zhao