A relation between the systematic errors of a quantum chemical potential and of fluid properties calculated from it Original Research Article

For five ab initio potentials applied in simulations it was observed that the pressure vs. temperature curves at constant density are shifted parallel to the experimental curves. This allows extrapolation of the simulation results to the values that would have been obtained with exact potentials. An explanation based on model calculations is given, showing that this effect results from a systematic compensation for the changes induced by variation in the potential depth and equilibrium distance.