paulatz / d3q

D3Q + thermal2

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

Lorenzo Paulatto, Francesco Mauri, and Michele Lazzeri. Phys. Rev. B 87, 214303 – Published 7 June 2013

Giorgia Fugallo, Michele Lazzeri, Lorenzo Paulatto, and Francesco Mauri. Phys. Rev. B 88, 045430 – Published 17 July 2013

Lorenzo Paulatto, Ion Errea, Matteo Calandra, and Francesco Mauri. Phys. Rev. B 91, 054304 – Published 19 February 2015

Fugallo et.al. Nano Lett., 2014, 14 (11), pp 6109–6114

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)