Briefly summarized, the package provides all the tools you need to build accurate model Hamiltonians for finite temperature lattice dynamics from first principles. In addition, there are codes to extract numerous physical properties from these model Hamiltonians, including but not limited to:
- Temperature dependent phonon frequencies
- Free energy including anharmonic contributions
- Phonon spectral functions, linewidths and shifts
- Lattice thermal conductivity
It is implementing the methods published here:
This software is distributed under the MIT license. If you use it, please cite the respective publications.
The manual has its own page, including example workflows and theoretical background.
Please find installation instructions in the TDEP repository.
Please use our github issue tracker to report any problems.
Please find instructions in the repository.
tdeptoolsa package to facilitate working with TDEP and perform additional postprocessing can be found here: https://github.com/flokno/tools.tdep