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

Giuseppe Sansone, Bartolomeo Civalleri, Denis Usvyat, Julien Toulouse, Kamal Sharkas, Lorenzo Maschio

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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.

Original languageEnglish (US)
Article number102811
JournalJournal of Chemical Physics
Issue number10
StatePublished - Sep 14 2015
Externally publishedYes

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