https://github.com/phoebe-team/phoebe

A high-performance framework for solving phonon and electron Boltzmann equations
https://github.com/phoebe-team/phoebe

electrical-conductivity electron-phonon gpu kokkos materials-science physics thermal-conductivity thermoelectric

Last synced: 7 months ago
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A high-performance framework for solving phonon and electron Boltzmann equations

• Host: GitHub
• URL: https://github.com/phoebe-team/phoebe
• Owner: phoebe-team
• License: mit
• Created: 2020-02-25T15:30:45.000Z (over 5 years ago)
• Default Branch: develop
• Last Pushed: 2025-03-07T21:49:06.000Z (7 months ago)
• Last Synced: 2025-03-07T22:28:17.483Z (7 months ago)
• Topics: electrical-conductivity, electron-phonon, gpu, kokkos, materials-science, physics, thermal-conductivity, thermoelectric
• Language: C++
• Homepage: https://phoebe-team.github.io/phoebe/
• Size: 54.4 MB
• Stars: 95
• Watchers: 8
• Forks: 20
• Open Issues: 20
• Metadata Files:
  • Readme: README.md
  • License: LICENSE
  • Citation: CITATION.cff

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README

          
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# 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](https://doi.org/10.1088/2515-7639/ac86f6).

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

  * [Homepage](https://phoebe-team.github.io/phoebe/)

  * [Tutorials/Documentation](https://phoebe.readthedocs.io/en/develop/introduction.html)

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. 

-------------------------

### 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

   * Phonon drag effects via the coupled BTE

   * 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