Reciprocal space temperature-dependent phonons method fromab-initiodynamics.

ABSTRACT

We present a robust reciprocal-space implementation of the temperature-dependent effective potential method, our implementation can scale easily to large cell and long sampling time. It is interoperable with standardab-initiomolecular dynamics and with Langevin dynamics. We prove that both sampling methods can be efficient and accurate if a thermostat is used to control temperature and dynamics parameters are used to optimize the sampling efficiency. By way of example, we apply it to study anharmonic phonon renormalization in weakly and strongly anharmonic materials, reproducing the temperature effect on phonon frequencies, crossing of phase transition, and stabilization of high-temperature phases.