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)