Lattice energies of molecular solids from the random phase approximation with singles corrections

摘要

We use the random phase approximation (RPA) method with the singlescorrelation energy contributions to calculate lattice energies of ten molecularsolids. While RPA gives too weak binding, underestimating the reference data by$13.7$\% on average, much improved results are obtained when the singles areincluded at the GW singles excitations (GWSE) level, with average absolutedifference to the reference data of only $3.7$\%. Consistently with previousresults, we find a very good agreement with the reference data for hydrogenbonded systems, while the binding is too weak for systems where dispersionforces dominate. In fact, the overall accuracy of the RPA+GWSE method issimilar to an estimated accuracy of the reference data.