Introduction

Phono3py calculates phonon-phonon interaction and related properties using the supercell approach. For example, the following physical values are obtained:

• Lattice thermal conductivity by relaxation time approximation and direct-solution of phonon Boltzmann equation and the Wigner transport equation
• Cumulative lattice thermal conductivity and related properties
• Imaginary and real parts of self energy (Phonon lifetime/linewidth)
• Joint density of states (JDOS) and weighted-JDOS
• Spectral function
• Built-in interfaces for VASP, QE (pw), CRYSTAL, TURBOMOLE, and Abinit (see Interfaces to calculators)

For more information, visit the Phono3py official website.

Brief description: Calculates phonon-phonon interaction and related properties using the supercell approach.

Programming language: Python

Open source license: BSD