almaBTE

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.

almaBTE can be considered a successor to ShengBTE, improving upon and extending its approach for homogeneous bulk materials.

Usage

Required modules

1. intel/2021.3.0
2. mvapich2/2.3.4 OR mpich/3.3.2

Links

For more information visit https://almabte.bitbucket.io/