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We describe a bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticles. In this method, we apply a many‐body scaling function (in similar manner as in the environment‐modified total energy based tight‐binding method) to the DFT‐derived diatomic AO interaction potentials (like in the conventional orbital‐based density‐functional tight binding approach) strictly according...
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