title: Range-separated double-hybrid density-functional theory applied to periodic systems.
abstract: Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order Møller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been implemented for periodic systems using Gaussian-type basis functions and the local correlation framework. The performance of these range-separated double hybrids has been benchmarked on a significant set of systems including rare-gas, molecular, ionic, and covalent crystals. The use of spin-component-scaled MP2 for the long-range part has been tested as well. The results show that the value of μ = 0.5 bohr(-1) for the range-separation parameter usually used for molecular systems is also a reasonable choice for solids. Overall, these range-separated double hybrids provide a good accuracy for binding energies using basis sets of moderate sizes such as cc-pVDZ and aug-cc-pVDZ.
authors.affiliation: Dipartimento di Chimica and NIS (Nanostructured Interfaces and Surfaces) Centre, Università di Torino, via Giuria 5, I-10125 Torino, Italy.
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Sansone
authors.affiliation: Dipartimento di Chimica and NIS (Nanostructured Interfaces and Surfaces) Centre, Università di Torino, via Giuria 5, I-10125 Torino, Italy.
authors.forename: Bartolomeo
authors.initials: B
authors.lastname: Civalleri
authors.affiliation: Institute for Physical and Theoretical Chemistry, Universität Regensburg, Universitätsstrasse 31, D-93040 Regensburg, Germany.
authors.forename: Denis
authors.initials: D
authors.lastname: Usvyat
authors.affiliation: Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris, France.
authors.forename: Julien
authors.initials: J
authors.lastname: Toulouse
authors.affiliation: Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, USA.
authors.forename: Kamal
authors.initials: K
authors.lastname: Sharkas
authors.affiliation: Dipartimento di Chimica and NIS (Nanostructured Interfaces and Surfaces) Centre, Università di Torino, via Giuria 5, I-10125 Torino, Italy.
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Maschio