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American Institute of Physics, The Journal of Chemical Physics, 4(141), p. 044105

DOI: 10.1063/1.4890439

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Double-hybrid density-functional theory applied to molecular crystals

Journal article published in 2014 by Kamal Sharkas, Julien Toulouse, Lorenzo Maschio, Bartolomeo Civalleri ORCID
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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 M{ø}ller-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 gives 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. ; Comment: Journal of Chemical Physics (2014)