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.

1 / 6

2 / 6

3 / 6

4 / 6

5 / 6

6 / 6

❮ ❯

Phonon linewidths projected onto dispersion of silicon

Electron-phonon limited conductivity with the Wigner transport equation

Electron-phonon linewidths for GaN along its band structure

Resistivity of n-type (CoSb3) skutterudite, for which the RTA (dark blue triangles) and iterative (light blue 'x's) perform similarly.

RTA phonon lifetimes of GaN, where colors from blue to green represent different phonon branches of increasing energy.

Lattice thermal conductivity of GaN along the 'a' crystal axis using the RTA, variational, and relaxons solvers.

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.
DOI:10.1088/2515-7639/ac86f6. (2022).

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...