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We demonstrate in this work the transferability of self-energy(SE)correction(SEC) of Kohn-Sham(KS) single particle states from smaller to largersystems, when mapped through localized orbitals constructed from the KS states.The approach results in a SE corrected TB framework, within which, the mappingof SEC of TB parameters is found to be transferable from smaller to largersystems of similar morphology, leading to a computationally inexpensiveapproach for estimation of SEC in large systems with reasonably high accuracy.The scheme has been demonstrated in insulating, semiconducting and magneticnanoribbons of graphene and hexagonal boron nitride, where SEC tends tostrengthen the individual pi bonds, leading to transfer of charge from edge tobulk. Additionally in magnetic bipartite systems SEC tends to enhanceinter-sublattice spin separation. The proposed scheme thus promises to enableestimation of SEC of band-gaps of large systems without needing to explicitlycalculate SEC of KS single particle levels which can be computationallyprohibitively expensive.

Transferability of self-energy correction in tight-binding basis constructed from first principles