Atomistic Modelling and Simulation (AMS)
almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials
J. Carrete, B. Vermeersch, A. Katre, A. Roekeghem, T. Wang, G. Madsen, N. Mingo.
Computer Physics Communications, 220, 351-362, (2017)
almaBTE is a software package that solves the space- and time-dependent Boltzmann transport equation for phonons, using only ab-initio calculated quantities as inputs. The program can predictively tackle phonon transport in bulk crystals and alloys, thin films, superlattices, and multiscale structures with size features in the nm-μm range. Among many other quantities, the program can output thermal conductances and effective thermal conductivities, space-resolved average temperature profiles, and heat-current distributions resolved in frequency and space. Its first-principles character makes almaBTE especially well suited to investigate novel materials and structures. This article gives an overview of the program structure and presents illustrative examples for some of its uses.