Phoebe - A Collection of Phonon and Electron Boltzmann Equation Solvers
Jennifer Coulter, Harvard University
Understanding the electrical and thermal transport properties of materials is critical to the design of all kinds of devices. However, these properties can be difficult to predict theoretically. They rely on an accurate description of the electron and phonon properties of each material. Additionally, a number of different quasiparticle interactions must be considered to predict real-world behavior. While first principles methods based on density functional theory can capture these microscopic effects, the calculation of transport coefficients is computationally demanding and memory-intensive. To address this challenge, we present a recently developed software package that includes the effects of electron-phonon, phonon-phonon, boundary and isotope scattering to predict the electron and phonon transport properties of materials by solving the Boltzmann transport equation (BTE). This open-source C++ code utilizes MPI-OpenMP hybrid parallelization as well as GPU acceleration and distributed memory structures to manage computational cost and take advantage of modern HPC systems. Using this new framework, we are able to accurately and efficiently predict a wide range of material transport properties, such as electrical/thermal conductivity and thermoelectric performance.
Abstract Author(s): Jennifer Coulter, Andrea Cepellotti, Anders Johansson, Natalya Fedorova, Boris Kozinsky