Double-hybrid density-functional theory applied to molecular crystals.

  title={Double-hybrid density-functional theory applied to molecular crystals.},
  author={Kamal Sharkas and Julien Toulouse and Lorenzo Maschio and Bartolomeo Civalleri},
  journal={The Journal of chemical physics},
  volume={141 4},
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… 
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