DFTBephy: A DFTB-based approach for electron–phonon coupling calculations

Abstract The calculation of the electron–phonon coupling from first principles is computationally very challenging and remains mostly out reach for systems with a large number atoms. Semi-empirical methods, like density functional tight binding (DFTB), provide framework obtaining quantitative results at moderate computational costs. Herein, we present new method based on DFTB approach computing couplings relaxation times. It interfaces phonopy vibrational modes dftb+ to calculate transport properties. We derive within non-orthogonal tight-binding apply them graphene as test case.