Electron-phonon interaction and band structure renormalization using Gaussian orbital basis sets

Electron-phonon interactions lead to a renormalization of the electronic band structure. Its first-principles evaluation is computationally expensive and relies on specific approximations. The authors present here an a00exb i00exn00exi00ext00exi00exo approach that combines non-adiabatic Allen-Heine-Cardona theory with supercell calculations in a Gaussian basis. This allows the inclusion of contributions beyond the rigid-ion approximation and thereby increases the accuracy, while maintaining moderate computational costs.