Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation

A0{0ex}b i0{0ex}n0{0ex}i0{0ex}t0{0ex}i0{0ex}o Green-Kubo simulations provide an accurate description of lattice thermal conductivities from first principles. This approach reliably describes the full range from harmonic to strongly anharmonic materials. The latter are not handled well by often employed, perturbed phonon models. Using challenging benchmark materials as examples, this paper discusses various physical and computational strategies that speed up the calculations. These advancements pave the way for efficiently exploring materials space in the search for thermal insulators, as demonstrated in the accompanying PRL (DOI: https: //doi. org/10. 1103/PhysRevLett. 130. 236301).