d3q

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)

Follow d3q

d3q Web Site