Environment-dependent tight-binding models are obtained by simultaneous fitting of screening and hopping parameters to PAO Hamiltonians, yielding transferable models for large systems with ab initio accuracy.
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Environment-dependent tight-binding models from ab initio pseudo-atomic orbital Hamiltonians
Environment-dependent tight-binding models are obtained by simultaneous fitting of screening and hopping parameters to PAO Hamiltonians, yielding transferable models for large systems with ab initio accuracy.