mat-dft-electron-phonon

What problem does it solve?

This Skill computes electron-phonon coupling effects that renormalize electronic bandgaps as a function of temperature, including zero-point renormalization at T=0 K.

Core Features & Use Cases

• Temperature-dependent bandgap renormalization: Estimates how band edges shift with temperature using stochastically sampled thermally displaced structures.
• First-principles electron-phonon workflow: Uses phonon modes (via phonopy) to generate Bose-Einstein-consistent displacement snapshots and then runs static bandgap calculations for each snapshot.
• Statistical aggregation: Produces mean and variance of bandgap/band edges over the displaced ensemble at each temperature.

Quick Start

Generate the electron-phonon workflow DAG by running: python .agents/skills/mat-dft-electron-phonon/scripts/generate_inputs.py --output elph_flow.json.