Double-hybrid density-functional theory applied to molecular crystals

Kamal Sharkas, Julien Toulouse, Lorenzo Maschio, Bartolomeo Civalleri

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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.

Original languageEnglish (US)
Article number044105
JournalJournal of Chemical Physics
Issue number4
StatePublished - Jul 28 2014
Externally publishedYes


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