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Thermal equations of state (EoS) are essential in several scientific domains.However, experimental determination of EoS parameters may be limited at extremeconditions, therefore, {\it ab~initio} calculations have become an importantmethod to obtain them. Density Functional Theory (DFT) and its extensions withvarious degrees of approximations for the exchange and correlation (XC) energyis the method of choice, but large errors in the EoS parameters are stillcommon. The alkali halides have been problematic from the onset of this fieldand the quest for appropriate DFT functionals for such ionic and relativelyweakly bonded systems has remained an active topic of research. Here we use DFT+ van der Waals functionals to calculate vibrational properties, thermal EoS,thermodynamic properties, and the B1 to B2 phase boundary of NaCl. Our resultsreveal i) a remarkable improvement over the performance of standard LocalDensity Approximation and Generalized Gradient Approximation functionals forall these properties and phase transition boundary, as well as ii) greatsensitivity of anharmonic effects on the choice of XC functional.

Importance of van der Waals interaction on structural, vibrational, and thermodynamics properties of NaCl