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First-principles prediction of thermal conductivity and radiative propertiesis crucial. However, computing phonon scattering, especially for four-phononscattering, could be prohibitively expensive, and the thermal conductivity evenfor silicon was still under-predicted and not converged in the literature. Herewe propose a method to estimate scattering rates from a small sample ofscattering processes using maximum likelihood estimation. The computationalcost of estimating scattering rates and associated thermal conductivity andradiative properties is dramatically reduced by over 99%. This allows us to usean unprecedented q-mesh of 32*32*32 for silicon and achieve a converged thermalconductivity value that agrees much better with experiments. The accuracy andefficiency of our approach make it ideal for the high-throughput screening ofmaterials for thermal and optical applications.

Sampling-accelerated First-principles Prediction of Phonon Scattering Rates for Converged Thermal Conductivity and Radiative Properties