By name: wavefunction-analysis description: Wavefunction Analysis (2 sub-skills: real-space-wavefunction, wavefunction-parity)
Wavefunction Analysis
Overview
This skill group covers real-space visualization and symmetry analysis of Kohn-Sham wavefunctions from first-principles DFT calculations. These workflows are essential for understanding orbital character, bonding topology, and topological classification of electronic states.
All workflows correspond to VASPKIT menu 51 (tasks 511--516).
Sub-Skills
| Sub-Skill | Directory | Description |
|---|---|---|
| Real-Space Wavefunction | real-space-wavefunction/ |
Plot wavefunctions ( |
| Wavefunction Parity | wavefunction-parity/ |
Determine parity eigenvalues of wavefunctions at TRIM points for Z2 topological invariant classification (Fu-Kane method). |
When to Use
- real-space-wavefunction/ -- You need to visualize the spatial distribution of specific electronic states (e.g., defect levels, band-edge states, surface states).
- wavefunction-parity/ -- You need parity eigenvalues at time-reversal invariant momentum (TRIM) points for topological classification via the Fu-Kane formula.
General Prerequisites
- Quantum ESPRESSO 7.5 (
pw.x,pp.x,projwfc.x) - Python packages:
pymatgen,ase,numpy,matplotlib - Converged SCF calculation with the target material
- For parity analysis: system must have inversion symmetry; SOC requires fully relativistic pseudopotentials