Phoebe is an open-source code for the ab-initio computation of electron and phonon transport properties of crystalline materials.
It is designed to take advantage of HPC systems via MPI-OpenMP hybrid parallelism, memory-distributed computing via ScaLAPACK, and GPU accelerated calculation of scattering rates.
For more details, see:
- Phoebe: a high-performance framework for solving phonon and electron Boltzmann transport equations.
A. Cepellotti, J. Coulter, A. Johansson, N. S. Fedorova, B. Kozinsky. (2022).
DOI:10.1088/2515-7639/ac86f6.
Tutorials, documentation of functionality and underlying theory can be found at:
For further questions and feature requests, please post on the discussions page for the git repo. If you feel you've found a bug or seen some unexpected behavior, please let us know by opening a git issue.
- Electron-phonon and phonon-electron scattering by Wannier interpolation
- Electron-phonon scattering within the electron-phonon averaged (EPA) approximation
- Polar correction and boundary scattering contributions to transport
- Electronic transport coefficients (mobility, conductivity, thermal conductivity, and Seebeck coefficient)
- 3-phonon scattering from thirdOrder.py/ShengBTE or Phono3py force constants
- Boundary and isotope scattering contributions to transport
- Phonon (lattice) thermal conductivity
- Lattice thermal conductivity calculations including ph-el lifetimes
- BTE solutions by RTA, iterative, variational, and relaxons solvers
- Calculation of electron and phonon linewidths or relaxation times on a path
- Wigner transport equation correction for electrons and phonons (Zener tunneling contribution to electron transport)
- Hydrodynamic transport properties (viscosity) for electrons and phonons