title: Double-hybrid density-functional theory applied to molecular crystals.
abstract: We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order Møller-Plesset (LMP2) perturbation theory, for calculating lattice energies of a set of molecular crystals: urea, formamide, ammonia, and carbon dioxide. All double-hybrid methods perform better on average than the corresponding Kohn-Sham calculations with the same functionals, but generally not better than standard LMP2. The one-parameter double-hybrid approximations based on the PBEsol density functional give lattice energies per molecule with an accuracy of about 6 kJ/mol, which is similar to the accuracy of LMP2. This conclusion is further verified on molecular dimers and on the hydrogen cyanide crystal.
authors.affiliation: Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, UMR 7616, F-75005 Paris, France.
authors.forename: Kamal
authors.initials: K
authors.lastname: Sharkas
authors.affiliation: Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, UMR 7616, F-75005 Paris, France.
authors.forename: Julien
authors.initials: J
authors.lastname: Toulouse
authors.affiliation: Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, I-10125 Torino, Italy.
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Maschio
authors.affiliation: Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, I-10125 Torino, Italy.
authors.forename: Bartolomeo
authors.initials: B
authors.lastname: Civalleri