Ab-initio transport, simple and fast.
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 the full details of the Phoebe 1.0 release, 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.
- Electron-phonon 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
- 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