High-Performance Modeling of First-Principles Electron and Phonon Transport Using Phoebe

The theoretical prediction of electrical and thermal transport properties relies on an accurate description of the electrons, phonons, and their interactions must be considered to accurately predict transport behavior. While first-principles methods based on density functional theory can describe these material-specific quasiparticle properties, using this information to calculate transport coefficients can be computationally demanding. To address this challenge, we developed Phoebe (https://mir-group.github.io/phoebe/), which includes the effects of electron-phonon and phonon-phonon interactions to predict the transport properties of materials by solving the Boltzmann transport equation (BTE) using a full scattering matrix formalism. In this talk, I will report on ongoing new features of Phoebe, including the addition of magnetotransport calculations as well as new tutorials and updated performance benchmarks.