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Title: Range-separated double-hybrid density-functional theory applied to periodic systems

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{sup −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:
; ;  [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Dipartimento di Chimica and NIS (Nanostructured Interfaces and Surfaces) Centre, Università di Torino, via Giuria 5, I-10125 Torino (Italy)
  2. Institute for Physical and Theoretical Chemistry, Universität Regensburg, Universitätsstrasse 31, D-93040 Regensburg (Germany)
  3. Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France)
  4. (France)
  5. Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000 (United States)
Publication Date:
OSTI Identifier:
22490881
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; APPROXIMATIONS; BINDING ENERGY; CRYSTALS; DENSITY FUNCTIONAL METHOD; ELECTRON-ELECTRON COLLISIONS; ELECTRON-ELECTRON COUPLING; ELECTRON-ELECTRON INTERACTIONS; HYBRIDIZATION; PERIODIC SYSTEM; PERTURBATION THEORY; SOLIDS