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Double-hybrid density-functional theory applied to molecular crystals
2014
Journal of Chemical Physics
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
doi:10.1063/1.4890439
pmid:25084879
fatcat:wxawoimilvhd3lx45wnave23ju