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name: wannier90-tight-binding description: Wannier90 skill for maximally localized Wannier functions and tight-binding model construction allowed-tools:

• Bash
• Read
• Write
• Edit
• Glob
• Grep metadata: specialization: physics domain: science category: condensed-matter phase: 6 graph: domains: [domain:physics] skillAreas: [skill-area:physics-simulation, skill-area:statistical-analysis, skill-area:mathematical-reasoning] workflows: [workflow:experiment-design, workflow:peer-review-cycle] roles: [role:research-scientist, role:computational-scientist]

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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