Phasego 2.0: Counting full anharmonic effects from high-temperature phonon density of states

Title of program: Phasego2 Catalogue Id: AEVQ_v2_0 Nature of problem The anharmonic lattice vibrations have more and more contributions to Gibbs free energy when temperature is beyond Debye temperature and goes up to melting temperature. The quasi-harmonic approximation (QHA) only includes part of the anharmonic effects due to the volume variation of frequency. At high temperature, the neglect of phonon-phonon interactions in the QHA will introduce errors and even arrive at wrong conclusions.

However, the calculation of the anharmonic free energy from the phonon- ... Versions of this program held in the CPC repository in Mendeley Data AEVQ_v1_0; Phasego; 10.1016/j.cpc.2015.01.023 AEVQ_v2_0; Phasego2; 10.1016/j.cpc.2015.07.018 AEVQ_v1_0; Phasego; 10.1016/j.cpc.2015.01.023 AEVQ_v2_0; Phasego2; 10.1016/j.cpc.2015.07.018