mat-dft-electron-phonon

Goal

To determine the impact of electron-phonon coupling on the electronic eigenstates of a solid. At $T=0$ K, quantum fluctuations (zero-point motion) slightly perturb the geometric symmetry of a perfectly static lattice, causing a contraction known as zero-point renormalization (ZPR). As temperature increases, higher phonon modes dictate further eigenenergy shifts.

Background

Standard DFT predicts bandgaps under the Born-Oppenheimer limit (fixed infinite massive ions). Computing true temperature-dependent optical properties (photoluminescence shifting, exciton broadening) mandates adding back the phonon response. The ElectronPhononMaker calculates phonon modes first (via phonopy), generates properly thermalized stochastic structural snapshots respecting the true classical/quantum Bose-Einstein occupancies, and computes the static gap for each snapshot.

Instructions

1. Construct the Electron-Phonon Workflow

Generating the inputs uses the ElectronPhononMaker. You only need to provide the target primitive structure and the temperature list you want dynamically sampled.

# Env: atomate2-agent
python .agents/skills/mat-dft-electron-phonon/scripts/generate_inputs.py --output elph_flow.json