Combinations of simulation and integral equation theory

Abstract

Much work has been done to accelerate the prediction of structure and thermodynamics, particularly of the chemical potential of condensed phases by means of molecular simulation, requiring large computational power or simplified simulation procedures. This work demonstrates that the combination of simulation with approximate calculations based on integral equation theory provides the necessary information for quantitatively correcting simulation deficiencies. These ideas are illustrated with two examples: the calculation of artefact-free radial distribution functions from truncated potentials and the accurate prediction of excess chemical potentials from a single trajectory with the full potential.