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One of the most accurate approaches for calculating lattice thermalconductivity, $\kappa_l$, is solving the Boltzmann transport equation startingfrom third-order anharmonic force constants. In addition to the underlyingapproximations of ab-initio parameterization, two main challenges areassociated with this path. High computational costs and lack of automation inthe frameworks using this methodology affect the discovery rate of novelmaterials with ad-hoc properties. Here, we present theAutomatic-Anharmonic-Phonon-Library, AAPL. It efficiently computes interatomicforce constants by making effective use of crystal symmetry analysis, it solvesthe Boltzmann transport equation to obtain $\kappa_l$, and allows a fullyintegrated operation with minimum user intervention, a rational addition to thecurrent high-throughput accelerated materials development framework AFLOW. Weshow an "experiment versus theory" study of the approach, we compare accuracyand speed with respect to other available packages, and for materialscharacterized by strong electron localization and correlation, we demonstratethat it is possible to improve accuracy without increasing computationalrequirements by combining AAPL with the pseudo-hybrid functional ACBN0.

Predicting the lattice thermal conductivity of solids by solving the  Boltzmann transport equation: AFLOW - AAPL an automated, accurate and  effcient framework