Potential energy surface extracting thermodynamic

A first modeling consists in the introduction of numbers extracted from periodic calculations of thermodynamic formula. Trying to bridge the gap between zero-temperature/zero-pressure techniques, the appropriate thermodynamic potential to consider is the Gibbs free energy G(T,p). If DFT total energies are entered in a suitable way into a calculation of G(T,p) for a material surface, ah initio thermodynamics is the result, and the predictive power of the first-principles technique can be extended to a more relevant temperature and pressure range [60]. 

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