AlmaBTE : A solver of the space–time dependent Boltzmann transport equation for phonons in structured materials

Abstract

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.PROGRAM SUMMARYProgram Title:almaBTEProgram Files doi:http://dx.doi.org/10.17632/8tfzwgtp73.1Licensing provisions: Apache License, version 2.0Programming language: C++External routines/libraries: BOOST, MPI, Eigen, HDF5, spglibNature of problem: Calculation of temperature profiles, thermal flux distributions and effective thermal conductivities in structured systems where heat is carried by phononsSolution method: Solution of linearized phonon Boltzmann transport equation, Variance-reduced Monte Carlo