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Ultrafast spectroscopies can access the dynamics of electrons and nuclei atshort timescales, shedding light on nonequilibrium phenomena in materials.However, development of accurate calculations to interpret these experimentshas lagged behind as widely adopted simulation schemes are limited tosub-picosecond timescales or employ simplified interactions lackingquantitative accuracy. Here we show a precise approach to obtain thetime-dependent populations of nonequilibrium electrons and atomic vibrations(phonons) up to tens of picoseconds, with a femtosecond time resolution.Combining first-principles electron-phonon and phonon-phonon interactions witha parallel numerical scheme to time-step the coupled electron and phononBoltzmann equations, our method provides unprecedented microscopic insight intoscattering mechanisms in excited materials. Focusing on graphene as a casestudy, we demonstrate calculations of ultrafast electron and phonon dynamics,transient optical absorption, structural snapshots and diffuse X-rayscattering. Our first-principles approach paves the way for quantitativeatomistic simulations of ultrafast dynamics in materials.

Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials