Equations of state for energetic materials from density functional theory with van der Waals, thermal, and zero-point energy corrections

It is shown that the introduction of zero-point energy and thermal effects to density functional theory with an empirical van der Waals correction results in a significant improvement in the prediction of equilibrium volumes and isothermal equations of state for hydrostatic compressions of energetic materials at nonzero temperatures. This method can be used to predict the thermophysical properties of these materials for a wide range of pressures and temperatures. (C) 2010 American Institute of Physics. [doi:10.1063/1.3526754]