The importance of anharmonicity in the atomic vibrations of crystalline materials has long been known, but the quantities involved have been prohibitively expensive to calculate from first-principles. It is now becoming possible to accurately predict properties including thermal expansion, thermal conductivity, phonon lifetimes, frequency shifts, and displacive phase transitions, for increasingly complex materials.
Last week, I attended a stimulating workshop on anharmonicity in Paris (funded by CECAM) that collected many leaders in the field. Below is a summary of the selection of currently available techniques and codes. For a primer on the history of the field, I recommend The rise of self-consistent phonon theory by Klein and Horton (1972).
- AFLOW-AAPL - Automation of phonon calculations and thermal conductivity: [code]; [paper]
- Alamode - High-order force constants and self-consistent phonons: [code]; [paper]
- AlmaBTE - Boltzmann transport for device level simulations: [code]; [paper]
- DynaPhoPy - Anharmonic phonons from molecular dynamics simulations: [code]; [paper]
- D3q - 3-phonon processes and stochastic self-consistent phonons using random displacements: [code]; [paper]
- Phono3py - 3-phonon processes and thermal conductivity from finite-displacements: [code]; [paper]
- SCALID - self-consistent phonon approach, but no longer developed and fails for optic modes: [code]; [paper]
- ShengBTE - 3-phonon processes and thermal conductivity from finite-displacements: [code]; [paper]
- TDEP - effective Hamiltonian approach for anharmonic systems from molecular dynamics simulations: [code]; [paper]