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phoebe

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

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

Science Score: 57.0%

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    Found 3 DOI reference(s) in README
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Keywords

electrical-conductivity electron-phonon gpu kokkos materials-science physics thermal-conductivity thermoelectric
Last synced: 6 months ago · JSON representation ·

Repository

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

Basic Info
Statistics
  • Stars: 106
  • Watchers: 8
  • Forks: 23
  • Open Issues: 19
  • Releases: 2
Topics
electrical-conductivity electron-phonon gpu kokkos materials-science physics thermal-conductivity thermoelectric
Created about 6 years ago · Last pushed 6 months ago
Metadata Files
Readme License Citation

README.md

Build and Test Documentation Status

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.

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

Owner

  • Name: Phoebe Team
  • Login: phoebe-team
  • Kind: organization
  • Email: jcoulter@flatironinstitute.org
  • Location: United States of America

Codes for predicting electrical and thermal transport properties

Citation (CITATION.cff) 

# YAML 1.2
---
authors:
  -
    affiliation: "Harvard University"
    family-names: Cepellotti
    given-names: Andrea
  -
    affiliation: "Harvard University"
    family-names: Coulter
    given-names: Jennifer
  -
    affiliation: "Harvard University"
    family-names: Johansson
    given-names: Anders
  -
    affiliation: "Harvard University"
    family-names: Fedorova
    given-names: Natalya
  -
    affiliation: "Harvard University"
    family-names: Kozinsky
    given-names: Boris
cff-version: "1.1.0"
license: "MIT License"
message: "If you use this software, please cite it using these metadata."
repository-code: "https://github.com/phoebe-team/phoebe"
title: "Phoebe: a high-performance framework for solving phonon and electron Boltzmann transport equations"
version: "1.0"
...

GitHub Events

Total
  • Issues event: 4
  • Watch event: 25
  • Delete event: 20
  • Issue comment event: 6
  • Push event: 100
  • Pull request review comment event: 18
  • Pull request review event: 18
  • Pull request event: 35
  • Fork event: 3
  • Create event: 13
Last Year
  • Issues event: 4
  • Watch event: 25
  • Delete event: 20
  • Issue comment event: 6
  • Push event: 100
  • Pull request review comment event: 18
  • Pull request review event: 18
  • Pull request event: 35
  • Fork event: 3
  • Create event: 13

Dependencies

.github/workflows/buildandtest.yml actions
  • actions/checkout v2 composite
doc/sphinx/source/requirements.txt pypi
  • sphinx *
  • sphinx_rtd_theme *