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Motivation:
- Extract TB parameters from ab-initio results (energy bands & wave functions)
Approach:
- Basis transformation: Plane waves → localized orbitals
- TB model: orthogonal TB model with 1st NNs Interactions
- optimize TB orbitals and parameters to match ab-initio results. targets: ab-initio bands & wave functions.
Results:
- Reasonable parameters, band structure and TB Basis functions are obtained by mapping;
Impact:
- More reliable way of getting TB parameters; TB method now include more physics (wave functions).
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