Wannier90 Tight-Binding

Purpose

Provides expert guidance on Wannier90 for constructing maximally localized Wannier functions and tight-binding models from DFT calculations.

Capabilities

• Wannierization from DFT
• Band interpolation
• Berry phase calculations
• Topological invariant computation
• Transport property modeling
• Interface with DFT codes (VASP, QE)

Usage Guidelines

1. Wannierization: Set up Wannier90 input from DFT calculations
2. Disentanglement: Configure frozen and disentanglement windows
3. Band Interpolation: Generate interpolated band structures
4. Topology: Calculate Berry phases and topological invariants
5. Transport: Interface with transport codes

Tools/Libraries

• Wannier90
• WannierTools
• Z2Pack