Phoebe

A high-performance framework for solving phonon and electron Boltzmann transport equations

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:

• Homepage
• Tutorials/Documentation

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.

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Current functionalities

Electronic Transport

• Electron-phonon and phonon-electron scattering rates by Wannier interpolation
• Electron-phonon scattering within the electron-phonon averaged (EPA) approximation
• Electronic transport coefficients (mobility, conductivity, thermal conductivity, and Seebeck coefficient)

Phonon Transport

• Phonon (lattice) thermal conductivity, including:
  • 3-phonon scattering from thirdOrder.py/ShengBTE or Phono3py force constants
  • Boundary, isotope, and phonon-electron scattering contributions
  • Lattice thermal conductivity calculations including both ph-ph and ph-el scattering

And more...

• BTE solutions by RTA, iterative, variational, and relaxon solvers
• Calculation of electron and phonon linewidths or relaxation times on a path
• Wigner transport equation correction for electrons and phonons
• Hydrodynamic transport properties (viscosity) for electrons and phonons