By name: wannier-functions description: Wannier Functions (1 sub-skills: wannier90-workflow)
Wannier Functions
Overview
This skill group covers the construction of maximally localized Wannier functions (MLWFs) from DFT Bloch states. Wannier functions provide a real-space, localized representation of electronic structure that enables tight-binding model construction, Wannier-interpolated band structures, topological invariant calculations, and electron-phonon coupling.
Sub-Skills
| Sub-Skill | Directory | Description |
|---|---|---|
| Wannier90 Workflow | wannier90-workflow/ |
Full QE + Wannier90 pipeline: SCF, NSCF, wannierization, band interpolation, spread minimization |
Method Decision Guide
Need Wannier functions or tight-binding Hamiltonian?
YES --> wannier90-workflow/
Need topological invariants (Z2, Chern number)?
YES --> wannier90-workflow/ (then use WannierTools or custom Z2 script)
Need Wannier-interpolated band structure?
YES --> wannier90-workflow/ (produces smooth interpolated bands on arbitrary k-paths)
Need electron-phonon coupling via Wannier interpolation?
YES --> wannier90-workflow/ (provides the Wannier basis for EPW)
Common Prerequisites
- Quantum ESPRESSO: pw.x for SCF/NSCF, pw2wannier90.x for interface.
- Wannier90: wannier90.x binary or Python interface. If the binary is not available, the workflow explains alternatives.
- Pseudopotentials: SSSP or PSlibrary UPF files (see
electronic-structure/scf-relaxskill). - Python packages: pymatgen, numpy, matplotlib for post-processing.