Ab initio calculation of ground-state properties of rare-gas crystals

Cohesive energies, lattice constants, and bulk moduli have been calculated for the rare-gas crystals Ne through Xe. The results are based on a many-bo dy expansion of the interaction energy, with two- and three- atom contribut ions evaluated in valence-only coupled-cluster calculations using relativis tic pseudopotentials. Although the two-body contributions dominate the cohe sive energy in all cases, the influence of three-body contributions is non- negligible and reaches nearly 7% of the cohesive energy for Xe.