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PROBLEM:
- Shortcoming of tight binding(TB): non-transferable parameter sets
- Shortcoming of DFT: High numerical load
OBJECTIVE:
Numerically efficient support of Ab-initio representation in NEMO5
APPROACH:
- VASP and Wannier90: Hamiltonian in Maximally Localized Wannier Functions(MLWF)
- Hamiltonian and MLWF input to NEMO5/li>
RESULT/IMPACT:
- Agreement of NEMO5 dispersion with DFT.
- Numerical load comparable to regular TB
- MLWF basis compatible with all NEMO5 transport features (e.g. scattered quantum transport)
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