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Construction of hybrid atomic orbitals is proposed as the approximate commoneigen states of finite first moment matrices. Their hybridization andorientation can be a-priori tunned as per their anticipated neighbourhood.Their Wannier function counterparts constructed from the Kohn-Sham(KS) singleparticle states constitute an orthonormal multi-orbital tight-binding(TB) basisresembling hybrid atomic-orbitals locked to their immediate atomicneighborhood, while spanning the subs-space of KS states. The proposed basisthus not only renders predominantly single TB parameters from first-principlesfor each nearest neighbour bonds involving no more than two orbitalsirrespective of their orientation, but also facilitate an easy route fortransfer of such TB parameters across isostructural systems exclusively throughmapping of neighbourhoods and projection of orbital charge centres. Withhybridized 2s,2p and 3s,3p valence electrons, the spatial extent of self-energycorrection(SEC) to TB parameters in the proposed basis are found to belocalized mostly within the third nearest neighbourhood, thus allowingeffective transfer of self-energy corrected TB parameters from smallerreference systems to much larger target systems, with nominal additionalcomputational cost beyond that required for explicit computation of SEC in thereference systems. The proposed approach promises inexpensive estimation ofquasi-particle structure of large covalent systems with workable accuracy.

Hybrid atomic orbital basis from first principles: Bottom-up mapping of self-energy correction to large covalent systems