Phoebe: a High-Performance Framework for Solving Phonon and Electron Boltzmann Transport Equations

TL;DR

Phoebe is an advanced, open-source computational framework that efficiently models electrical and thermal transport in materials by incorporating various scattering mechanisms, leveraging modern high-performance computing techniques.

Contribution

It introduces Phoebe, a high-performance software package that combines MPI-OpenMP parallelization and GPU acceleration to accurately compute transport properties considering multiple scattering effects.

Findings

Phoebe accurately predicts transport properties across diverse materials.

The software efficiently utilizes modern computing architectures.

It enables accelerated analysis of complex crystal transport phenomena.

Abstract

Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to be reliable, require accurate descriptions of electron and phonon states and their interactions. While first-principles methods are capable of describing the energy spectrum of each carrier, using them to compute transport properties is still a formidable task, both computationally demanding and memory intensive, requiring integration of fine microscopic scattering details for estimation of macroscopic transport properties. To address this challenge, we present Phoebe - a newly developed software package that includes the effects of electron-phonon, phonon-phonon, boundary, and isotope scattering in computations of electrical and thermal transport properties of materials with a variety of available methods and approximations. This open source C++ code combines MPI-OpenMP hybrid parallelization with GPU acceleration and distributed memory structures to manage computational cost, allowing Phoebe to effectively take advantage of contemporary computing infrastructures. We demonstrate that Phoebe accurately and efficiently predicts a wide range of transport properties, opening avenues for accelerated computational analysis of complex crystals.