Anharmonic Phonons are Heating Up

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. Below is a summary of the selection of currently available techniques and codes. For a primer on the history of the field, “The rise of self-consistent phonon theory” by Klein and Horton (1972) is OK. You can see the web: https://thelostelectron.wordpress.com/2018/01/14/anharmonic-phonons-are-heating-up/

You can refer to the website:

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 processesand 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]

OpenBTE – an open source, parallel solver based on the phonon mean-free-path dependent Boltzmann transport equation and heat diffusion equation, and it is interfaced to the most popular first-principles thermal conductivity solvers: [code]; [paper]

hiPhive – hiPhive is a tool for efficiently extracting high-order force constants from atomistic simulations, most commonly density functional theory calculations. It has been implemented in the form of a Python library, which allows it to be readily integrated with many first-principles codes and analysis tools accessible in Python: [code]; [paper]

phonTS – PhonTS is a lattice dynamics code that calculates thermal conductivity via the solution of the Boltzmann Transport Equation (BTE) for phonons. [code]; [paper]