Double-hybrid density-functional theory applied to molecular crystals

作者：Sharkas Kamal^*; Toulouse Julien; Maschio Lorenzo; Civalleri Bartolomeo

来源：Journal of Chemical Physics, 2014, 141(4): 044105.

DOI：10.1063/1.4890439

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 Moller-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.

• 出版日期2014-7-28