Phoebe

A collection of Phonon and Electron Boltzmann Equation solvers

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.

Tutorials, documentation of functionality and underlying theory can be found at:

• Homepage
• Tutorials/Documentation

For further questions or issues, please post on the discussions page for the git repo.

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Current functionalities

Electronic Transport

• 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)

Phonon Transport

• 3-phonon scattering from thirdOrder.py/ShengBTE or Phono3py force constants
• Boundary and isotope scattering contributions to transport
• Phonon (lattice) thermal conductivity

And more...

• 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