In this paper, in the first sentence of page no.6723, the authors attribute a particular section of band structure (in momentum space) to the bonds/ atoms in real space. I would like to know methods to find such contributors from real space. My query is particularly related to DFT band structure calculations and any answer with reference to DFT data would help me understand this better.
You can calculate an orbital projected density of states and band structure to see what atomic states correspond to features in the DOS and band structure. That’s one of the things that they plot in that paper.