Kundu, ArpanGovoni, MarcoYang, HanCeriotti, MicheleGygi, FrancoisGalli, Giulia2021-08-282021-08-282021-08-282021-07-2610.1103/PhysRevMaterials.5.L070801https://infoscience.epfl.ch/handle/20.500.14299/180995WOS:000679198600007We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In addition to avoiding several approximations commonly adopted in calculations of electron-phonon coupling, our approach only adds a moderate computational cost to FPMD simulations and hence it is applicable to large supercells, such as those required to describe amorphous solids. We predict the effect of electron-phonon coupling on the fundamental gap of amorphous carbon, and we show that in diamond the zero-phonon renormalization of the band gap is larger than previously reported.Materials Science, MultidisciplinaryMaterials Sciencetemperature-dependencetext::journal::journal article::research article