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.
Giannozziet al., Advanced capabilities for materials modelling with Quantum ESPRESSO, J
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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.