Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III
Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information at a fraction of the computational cost of standard simulation methods, and at the same time permits …