Phonon Quasiparticles and Anharmonic Free Energy in Complex Systems
Phonon Quasiparticles and Anharmonic Free Energy in Complex Systems
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal structure complexity and facilitates calculation of full anharmonic phonon dispersions, as long as phonon quasi-particles are well defined. …