High-performance predictions of electron and phonon transport from first principles скачать в хорошем качестве

High-performance predictions of electron and phonon transport from first principles

Lennard-Jones Centre discussion group seminar by Jennifer Coulter from Harvard University. The theoretical prediction of electrical and thermal transport properties relies on an accurate description of the electrons, phonons, and their interactions. While first principles methods based on density functional theory can often describe such material-specific quasiparticle properties, using this information to calculate transport coefficients is computationally demanding. To address this challenge, this talk presents a recently released software package, Phoebe (https://mir-group.github.io/phoebe/), which efficiently predicts electron and phonon transport by solving the Boltzmann transport equation (BTE) from a full scattering matrix formalism. Using this new framework, it is possible to predict a range of properties including electrical, thermal, and thermoelectric effects using an extensive set of BTE solvers suited to the needs of different material systems. Additionally, Phoebe achieves performance at scale through MPI +OpenMP parallelization and GPU acceleration. The talk discusses the current functionality of Phoebe as well as future directions for the package. The seminar was held on 23rd January 2023. 🖥️ Check out our websites: https://linktr.ee/cumaterials