How the Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids

Fleur Legrain, Jesús Carrete, Ambroise van Roekeghem +2

Computing vibrational free energies ($F_{vib}$) and entropies ($S_{vib}$) has posed a long standing challenge to the high-throughput ab initio investigation of finite temperature p…