D3q

Website: https://anharmonic.github.io/

Lorenzo Paulatto, Francesco Mauri, and Michele Lazzeri. Phys. Rev. B 87, 214303 (June 2013)

Giorgia Fugallo, Michele Lazzeri, Lorenzo Paulatto, and Francesco Mauri. Phys. Rev. B 88, 045430 (2013)

Lorenzo Paulatto, Ion Errea, Matteo Calandra, and Francesco Mauri. Phys. Rev. B 91, 054304 (2015)

Fugallo et.al. Nano Lett. (11), pp 6109–6114 (2014)

Ibrahim Buba Garba et al 2023 J. Phys.: Condens. Matter 35 395402 (2023)

Features

• derivative of total energy from three phonons from density functional perurbation theory
• three-body force constants
• phonon-phonon interaction from anharmonicity, isotopes and boundary scattering
• phonon linewidth/lifetime and 3rd order lineshift
• phonon spectral function
• thermal conductivity in the single-mode approximation
• thermal conductivity from iterative diagonalization of the linearized Boltzmann equation
• final state decomposition of phonon decay
• quasi harmonic approximation (since 1.1.5)