ABSTRACT Coupling of the Peierls-Boltzmann equation with density functional theory
paved the way for predictive thermal materials discovery and a variety of new physical
insights into vibrational transport behaviors. Rapid theoretical and numerical developments
have generated a wealth of thermal conductivity data and understanding of a wide variety of
materials—1D, 2D, and bulk—for thermoelectric and thermal management applications.
Nonetheless, modern ab initio descriptions of phonon thermal transport face challenges …