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We present a comprehensive benchmark study of the adsorption energy of asingle water molecule on the (001) LiH surface using periodic coupled clusterand quantum Monte Carlo theories. We benchmark and compare differentimplementations of quantum chemical wave function based theories in order toverify the reliability of the predicted adsorption energies and the employedapproximations. Furthermore we compare the predicted adsorption energies tothose obtained employing widely-used van der Waals density-functionals. Ourfindings show that quantum chemical approaches are becoming a robust andreliable tool for condensed phase electronic structure calculations, providingan additional tool that can also help in potentially improving currentlyavailable van der Waals density-functionals.

A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface