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

Abstract

We use the random phase approximation (RPA) method with the singles correlation energy contributions to calculate lattice energies of ten molecular solids. While RPA gives too weak binding, underestimating the reference data by $13.7$\% on average, much improved results are obtained when the singles are included at the GW singles excitations (GWSE) level, with average absolute difference to the reference data of only $3.7$\%. Consistently with previous results, we find a very good agreement with the reference data for hydrogen bonded systems, while the binding is too weak for systems where dispersion forces dominate. In fact, the overall accuracy of the RPA+GWSE method is similar to an estimated accuracy of the reference data.

References in corpus (4)

• Predictive GW calculations using plane waves and pseudopotentials
• Accurate Ground State Energies of Solids and Molecules from Time Dependent Density Functional Theory
• The random phase approximation applied to ice
• Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation

Cited by in corpus (4)

• How accurate are simulations and experiments for the lattice energies of molecular crystals?
• Assessment of random-phase approximation and second order Møller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
• Binding energies of molecular solids from fragment and periodic approaches
• Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals